2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid

C41H76O11Si2 — CID 102516190

IUPAC2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(CC[C@@H]1OC)O[C@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)O)O1)[C@@H](C)CC2=O
InChIInChI=1S/C41H76O11Si2/c1-11-28(8)38(51-53(12-2,13-3)14-4)40(52-54(15-5,16-6)17-7)39-34(47-10)21-22-41(50-39)36(44)23-29(9)35(49-41)26-31(43)24-30(42)25-32-19-18-20-33(48-32)27-37(45)46/h11,28-35,38-40,42-43H,1,12-27H2,2-10H3,(H,45,46)/t28-,29-,30-,31-,32-,33+,34-,35+,38-,39-,40-,41+/m0/s1
InChIKeyDDAHRPFDSVUOIP-DPFPNKFJSA-N
MW801.22 g/mol
LogP7.78
Rot. Bonds23

About 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid

2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid (PubChem CID 102516190) has the molecular formula C41H76O11Si2 and a molecular weight of 801.22 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid
PubChem CID102516190
Molecular FormulaC41H76O11Si2
Molecular Weight801.22 g/mol
Exact Mass800.49
IUPAC Name2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(CC[C@@H]1OC)O[C@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)O)O1)[C@@H](C)CC2=O
InChIInChI=1S/C41H76O11Si2/c1-11-28(8)38(51-53(12-2,13-3)14-4)40(52-54(15-5,16-6)17-7)39-34(47-10)21-22-41(50-39)36(44)23-29(9)35(49-41)26-31(43)24-30(42)25-32-19-18-20-33(48-32)27-37(45)46/h11,28-35,38-40,42-43H,1,12-27H2,2-10H3,(H,45,46)/t28-,29-,30-,31-,32-,33+,34-,35+,38-,39-,40-,41+/m0/s1
InChIKeyDDAHRPFDSVUOIP-DPFPNKFJSA-N
XLogP7.78
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.22
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid with MolForge

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Related Compounds

methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate
CID 14061668
[(3S,4R,5S,6R,7S)-9-[(4R,5R,6R)-2,2-ditert-butyl-6-ethyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-3-methoxy-5,7-dimethyl-8-oxonon-1-en-4-yl] 2-methoxyacetate
CID 16732247
(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-ol;(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-one
CID 161846013
(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-ol;(2S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-prop-2-enyloxan-3-one;methane
CID 161846733
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987882
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-hydroxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 10259661
ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 10462950
tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4,10-bis(triethylsilyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10510540
tert-butyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10582155
tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10796244
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 10909263
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
CID 10964131

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid (CID 102516190) is 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid is C=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(CC[C@@H]1OC)O[C@H](C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)O)O1)[C@@H](C)CC2=O.
What is the InChIKey of 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid?
The InChIKey is DDAHRPFDSVUOIP-DPFPNKFJSA-N. The full InChI is InChI=1S/C41H76O11Si2/c1-11-28(8)38(51-53(12-2,13-3)14-4)40(52-54(15-5,16-6)17-7)39-34(47-10)21-22-41(50-39)36(44)23-29(9)35(49-41)26-31(43)24-30(42)25-32-19-18-20-33(48-32)27-37(45)46/h11,28-35,38-40,42-43H,1,12-27H2,2-10H3,(H,45,46)/t28-,29-,30-,31-,32-,33+,34-,35+,38-,39-,40-,41+/m0/s1.
What are the key properties of 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid?
2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid has a molecular weight of 801.22 g/mol, XLogP of 7.78, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-[(2S,4S)-2,4-dihydroxy-5-[(2S,3S,6R,8R,9S)-3-methoxy-9-methyl-2-[(1R,2S,3S)-3-methyl-1,2-bis(triethylsilyloxy)pent-4-enyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]pentyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 102516190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).