(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one

C43H70O7Si2 — CID 11422809

IUPAC(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H]([C@H](OCc2ccccc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCOCc2ccccc2)O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C43H70O7Si2/c1-9-51(10-2,11-3)49-40(27-21-22-29-46-32-36-23-17-15-18-24-36)34(7)38(44)31-39(45)43(48-33-37-25-19-16-20-26-37)42-35(8)41(28-30-47-42)50-52(12-4,13-5)14-6/h15-20,23-26,28,30,34-35,38,40-44H,9-14,21-22,27,29,31-33H2,1-8H3/t34-,35-,38+,40-,41+,42-,43-/m1/s1
InChIKeySMFOLPMEZSBMOQ-VGDPQATFSA-N
MW755.20 g/mol
LogP10.24
Rot. Bonds26

About (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one

(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one (PubChem CID 11422809) has the molecular formula C43H70O7Si2 and a molecular weight of 755.20 g/mol. Its IUPAC name is (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
PubChem CID11422809
Molecular FormulaC43H70O7Si2
Molecular Weight755.20 g/mol
Exact Mass754.47
IUPAC Name(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H]([C@H](OCc2ccccc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCOCc2ccccc2)O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C43H70O7Si2/c1-9-51(10-2,11-3)49-40(27-21-22-29-46-32-36-23-17-15-18-24-36)34(7)38(44)31-39(45)43(48-33-37-25-19-16-20-26-37)42-35(8)41(28-30-47-42)50-52(12-4,13-5)14-6/h15-20,23-26,28,30,34-35,38,40-44H,9-14,21-22,27,29,31-33H2,1-8H3/t34-,35-,38+,40-,41+,42-,43-/m1/s1
InChIKeySMFOLPMEZSBMOQ-VGDPQATFSA-N
XLogP10.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.20
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
CID 102399784
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
4-[Tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 139671988
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
CID 10840693
(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11168321
(1S)-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1-phenylmethoxypropan-2-one
CID 11188466
(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 11285292
(2S,4R,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11352887
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
CID 11366586
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
CID 11366753

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one?
The IUPAC name of (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one (CID 11422809) is (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one.
What is the SMILES notation for (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one?
The canonical SMILES for (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one is CC[Si](CC)(CC)O[C@H]1C=CO[C@@H]([C@H](OCc2ccccc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCOCc2ccccc2)O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one?
The InChIKey is SMFOLPMEZSBMOQ-VGDPQATFSA-N. The full InChI is InChI=1S/C43H70O7Si2/c1-9-51(10-2,11-3)49-40(27-21-22-29-46-32-36-23-17-15-18-24-36)34(7)38(44)31-39(45)43(48-33-37-25-19-16-20-26-37)42-35(8)41(28-30-47-42)50-52(12-4,13-5)14-6/h15-20,23-26,28,30,34-35,38,40-44H,9-14,21-22,27,29,31-33H2,1-8H3/t34-,35-,38+,40-,41+,42-,43-/m1/s1.
What are the key properties of (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one?
(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one has a molecular weight of 755.20 g/mol, XLogP of 10.24, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one is sourced from PubChem (CID 11422809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).