[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate

C27H38O7S — CID 11755925

IUPAC[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
SMILESCOCO[C@H](C[C@H](CCO)OCOC)C[C@@H](CC(Sc1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C27H38O7S/c1-21(29)34-25(17-24(33-20-31-3)16-23(14-15-28)32-19-30-2)18-27(22-10-6-4-7-11-22)35-26-12-8-5-9-13-26/h4-13,23-25,27-28H,14-20H2,1-3H3/t23-,24+,25-,27?/m0/s1
InChIKeyXKCTXHDPMKAQMV-MVHAGCGSSA-N
MW506.66 g/mol
LogP4.98
Rot. Bonds18

About [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate

[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate (PubChem CID 11755925) has the molecular formula C27H38O7S and a molecular weight of 506.66 g/mol. Its IUPAC name is [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
PubChem CID11755925
Molecular FormulaC27H38O7S
Molecular Weight506.66 g/mol
Exact Mass506.23
IUPAC Name[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
SMILESCOCO[C@H](C[C@H](CCO)OCOC)C[C@@H](CC(Sc1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C27H38O7S/c1-21(29)34-25(17-24(33-20-31-3)16-23(14-15-28)32-19-30-2)18-27(22-10-6-4-7-11-22)35-26-12-8-5-9-13-26/h4-13,23-25,27-28H,14-20H2,1-3H3/t23-,24+,25-,27?/m0/s1
InChIKeyXKCTXHDPMKAQMV-MVHAGCGSSA-N
XLogP4.98
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
(E,3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 13853665
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736
8-(Oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 53953395
(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 56996319
3-(Benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 57128743
(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 57220945
(E,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 70408442
[[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-(4-methylphenyl)sulfanylmethyl] acetate
CID 70948744
[(6S)-4-benzyl-6-hydroxyoxepan-3-yl] 3-phenylsulfanylbutanoate
CID 142549129
[4-[4-(4-Hydroxycyclohexyl)-6-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]octan-2-yl]cyclohexyl] acetate
CID 145843920
[(3S,5R,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 9987601

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate?
The IUPAC name of [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate (CID 11755925) is [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate.
What is the SMILES notation for [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate?
The canonical SMILES for [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate is COCO[C@H](C[C@H](CCO)OCOC)C[C@@H](CC(Sc1ccccc1)c1ccccc1)OC(C)=O.
What is the InChIKey of [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate?
The InChIKey is XKCTXHDPMKAQMV-MVHAGCGSSA-N. The full InChI is InChI=1S/C27H38O7S/c1-21(29)34-25(17-24(33-20-31-3)16-23(14-15-28)32-19-30-2)18-27(22-10-6-4-7-11-22)35-26-12-8-5-9-13-26/h4-13,23-25,27-28H,14-20H2,1-3H3/t23-,24+,25-,27?/m0/s1.
What are the key properties of [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate?
[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate has a molecular weight of 506.66 g/mol, XLogP of 4.98, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate is sourced from PubChem (CID 11755925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).