(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one

C19H22O2S — CID 163695405

IUPAC(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
SMILESO=C1[C@H]2CC[C@]34CC[C@H](CC3C2)[C@H](O)C14Sc1ccccc1
InChIInChI=1S/C19H22O2S/c20-16-12-6-8-18-9-7-13(11-14(18)10-12)17(21)19(16,18)22-15-4-2-1-3-5-15/h1-5,12-14,16,20H,6-11H2/t12-,13+,14?,16+,18-,19?/m1/s1
InChIKeyJWNOIZIWDQMDGZ-PHSMPBCESA-N
MW314.45 g/mol
LogP3.68
Rot. Bonds2

About (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one

(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one (PubChem CID 163695405) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one.

Molecular Properties

Compound Name(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
PubChem CID163695405
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
SMILESO=C1[C@H]2CC[C@]34CC[C@H](CC3C2)[C@H](O)C14Sc1ccccc1
InChIInChI=1S/C19H22O2S/c20-16-12-6-8-18-9-7-13(11-14(18)10-12)17(21)19(16,18)22-15-4-2-1-3-5-15/h1-5,12-14,16,20H,6-11H2/t12-,13+,14?,16+,18-,19?/m1/s1
InChIKeyJWNOIZIWDQMDGZ-PHSMPBCESA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one with MolForge

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Related Compounds

8-Hydroxy-4a-phenylsulfanyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 12555691
(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859313
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190231
1-[(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-2-(benzenesulfonyl)ethanone
CID 147823619
9-Benzylsulfanyl-10-hydroxytetracyclo[5.3.3.04,9.04,12]tridecan-8-one
CID 153518102
10-Hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one
CID 153518109
S-(4-methylphenyl) (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbothioate
CID 71814250
(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102160359
(2S,3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102160364

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one?
The IUPAC name of (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one (CID 163695405) is (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one.
What is the SMILES notation for (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one?
The canonical SMILES for (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one is O=C1[C@H]2CC[C@]34CC[C@H](CC3C2)[C@H](O)C14Sc1ccccc1.
What is the InChIKey of (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one?
The InChIKey is JWNOIZIWDQMDGZ-PHSMPBCESA-N. The full InChI is InChI=1S/C19H22O2S/c20-16-12-6-8-18-9-7-13(11-14(18)10-12)17(21)19(16,18)22-15-4-2-1-3-5-15/h1-5,12-14,16,20H,6-11H2/t12-,13+,14?,16+,18-,19?/m1/s1.
What are the key properties of (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one?
(1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one has a molecular weight of 314.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10S)-10-hydroxy-9-phenylsulfanyltetracyclo[5.3.3.04,9.04,12]tridecan-8-one is sourced from PubChem (CID 163695405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).