(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one

C35H38O4S2 — CID 135062523

IUPAC(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one
SMILESCc1ccc(SC(CCC(=O)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C35H38O4S2/c1-26-13-17-30(18-14-26)40-34(41-31-19-15-27(2)16-20-31)22-21-32(36)35(39-24-29-11-7-4-8-12-29)33(37)25-38-23-28-9-5-3-6-10-28/h3-20,33-35,37H,21-25H2,1-2H3/t33-,35-/m1/s1
InChIKeyIMHDLKXNTMOZCX-VLZNPVHKSA-N
MW586.82 g/mol
LogP8.03
Rot. Bonds16

About (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one

(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one (PubChem CID 135062523) has the molecular formula C35H38O4S2 and a molecular weight of 586.82 g/mol. Its IUPAC name is (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one.

Molecular Properties

Compound Name(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one
PubChem CID135062523
Molecular FormulaC35H38O4S2
Molecular Weight586.82 g/mol
Exact Mass586.22
IUPAC Name(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one
SMILESCc1ccc(SC(CCC(=O)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C35H38O4S2/c1-26-13-17-30(18-14-26)40-34(41-31-19-15-27(2)16-20-31)22-21-32(36)35(39-24-29-11-7-4-8-12-29)33(37)25-38-23-28-9-5-3-6-10-28/h3-20,33-35,37H,21-25H2,1-2H3/t33-,35-/m1/s1
InChIKeyIMHDLKXNTMOZCX-VLZNPVHKSA-N
XLogP8.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one with MolForge

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Related Compounds

S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
CID 100958277
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048207
(2R,3S,4R,5R)-5-hydroxy-N-[(2R)-2-hydroxypropyl]-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135653
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3S,4R,5R)-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135765
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(2R,3R)-4-phenylmethoxy-2-phenylsulfanylbutane-1,3-diol
CID 11243648
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one?
The IUPAC name of (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one (CID 135062523) is (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one.
What is the SMILES notation for (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one?
The canonical SMILES for (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one is Cc1ccc(SC(CCC(=O)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)Sc2ccc(C)cc2)cc1.
What is the InChIKey of (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one?
The InChIKey is IMHDLKXNTMOZCX-VLZNPVHKSA-N. The full InChI is InChI=1S/C35H38O4S2/c1-26-13-17-30(18-14-26)40-34(41-31-19-15-27(2)16-20-31)22-21-32(36)35(39-24-29-11-7-4-8-12-29)33(37)25-38-23-28-9-5-3-6-10-28/h3-20,33-35,37H,21-25H2,1-2H3/t33-,35-/m1/s1.
What are the key properties of (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one?
(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one has a molecular weight of 586.82 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one is sourced from PubChem (CID 135062523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).