3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one

C29H26O2S — CID 98167724

IUPAC3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@H](Sc1ccccc1)[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H26O2S/c30-25-15-8-16-26(31)28(25)29(32-18-9-2-1-3-10-18)24-17-23-19-11-4-6-13-21(19)27(24)22-14-7-5-12-20(22)23/h1-7,9-14,23-24,27,29-30H,8,15-17H2/t23?,24-,27?,29-/m1/s1
InChIKeyUXFUODISDMCESE-WNDOJPOZSA-N
MW438.59 g/mol
LogP7.01
Rot. Bonds4

About 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one

3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one (PubChem CID 98167724) has the molecular formula C29H26O2S and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
PubChem CID98167724
Molecular FormulaC29H26O2S
Molecular Weight438.59 g/mol
Exact Mass438.17
IUPAC Name3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1[C@H](Sc1ccccc1)[C@@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C29H26O2S/c30-25-15-8-16-26(31)28(25)29(32-18-9-2-1-3-10-18)24-17-23-19-11-4-6-13-21(19)27(24)22-14-7-5-12-20(22)23/h1-7,9-14,23-24,27,29-30H,8,15-17H2/t23?,24-,27?,29-/m1/s1
InChIKeyUXFUODISDMCESE-WNDOJPOZSA-N
XLogP7.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

2-[(R)-cyclohexyl(phenylsulfanyl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 92983342
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 151243399
2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione
CID 10087895
2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 154732323
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one
CID 101009543
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate
CID 92525593
2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
CID 171982319
(6R)-6-[phenyl(phenylsulfanyl)methyl]oxan-2-one
CID 18597523
3-hydroxy-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]cyclohex-2-en-1-one
CID 7036582

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one (CID 98167724) is 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1[C@H](Sc1ccccc1)[C@@H]1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one?
The InChIKey is UXFUODISDMCESE-WNDOJPOZSA-N. The full InChI is InChI=1S/C29H26O2S/c30-25-15-8-16-26(31)28(25)29(32-18-9-2-1-3-10-18)24-17-23-19-11-4-6-13-21(19)27(24)22-14-7-5-12-20(22)23/h1-7,9-14,23-24,27,29-30H,8,15-17H2/t23?,24-,27?,29-/m1/s1.
What are the key properties of 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one has a molecular weight of 438.59 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 98167724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).