(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one

C25H46O7Si — CID 135027787

IUPAC(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC(O)(/C=C/[C@]1(C)O)CC[C@@]2(C)OC
InChIInChI=1S/C25H46O7Si/c1-11-19-23(6,27)12-14-25(28)15-13-24(7,29-8)20(31-25)16-18(17(2)21(26)30-19)32-33(9,10)22(3,4)5/h12,14,17-20,27-28H,11,13,15-16H2,1-10H3/b14-12+/t17-,18+,19-,20-,23+,24-,25?/m1/s1
InChIKeyQXFKYDRIFGHBCT-KKKYWEBOSA-N
MW486.72 g/mol
LogP4.32
Rot. Bonds4

About (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one

(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one (PubChem CID 135027787) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one.

Molecular Properties

Compound Name(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
PubChem CID135027787
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC(O)(/C=C/[C@]1(C)O)CC[C@@]2(C)OC
InChIInChI=1S/C25H46O7Si/c1-11-19-23(6,27)12-14-25(28)15-13-24(7,29-8)20(31-25)16-18(17(2)21(26)30-19)32-33(9,10)22(3,4)5/h12,14,17-20,27-28H,11,13,15-16H2,1-10H3/b14-12+/t17-,18+,19-,20-,23+,24-,25?/m1/s1
InChIKeyQXFKYDRIFGHBCT-KKKYWEBOSA-N
XLogP4.32
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-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]butanoate
CID 155557412
(9Z,13E)-5-[3-[(Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
CID 101592391
(9E,13E)-5-[3-[(E)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
CID 152772111
(3R,4S,6R,7R,11E,13S,14R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-13-hydroxy-6-methoxy-3,7,13-trimethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 54577930
(3R,4S,6R,7R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,7,13-trimethyl-6-triethylsilyloxy-1-oxacyclotetradec-11-ene-2,10-dione
CID 54578364
methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
CID 134854535
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 134918781
ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate
CID 134969857
[(3R,4S)-4-hydroxy-4-methylhex-5-en-3-yl] (2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoate
CID 135027414
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027840

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one?
The IUPAC name of (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one (CID 135027787) is (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one.
What is the SMILES notation for (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one?
The canonical SMILES for (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC(O)(/C=C/[C@]1(C)O)CC[C@@]2(C)OC.
What is the InChIKey of (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one?
The InChIKey is QXFKYDRIFGHBCT-KKKYWEBOSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-11-19-23(6,27)12-14-25(28)15-13-24(7,29-8)20(31-25)16-18(17(2)21(26)30-19)32-33(9,10)22(3,4)5/h12,14,17-20,27-28H,11,13,15-16H2,1-10H3/b14-12+/t17-,18+,19-,20-,23+,24-,25?/m1/s1.
What are the key properties of (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one?
(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one has a molecular weight of 486.72 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one is sourced from PubChem (CID 135027787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).