(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one

C16H18O4S — CID 11088095

IUPAC(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@H]3CSc1ccccc1
InChIInChI=1S/C16H18O4S/c1-15-8-13(17)11-7-16(15,18)20-14(19-15)12(11)9-21-10-5-3-2-4-6-10/h2-6,11-12,14,18H,7-9H2,1H3/t11-,12-,14+,15-,16+/m0/s1
InChIKeyVJWPQUJEPPFPME-LZNONINNSA-N
MW306.38 g/mol
LogP2.21
Rot. Bonds3

About (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one

(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 11088095) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID11088095
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
SMILESC[C@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@H]3CSc1ccccc1
InChIInChI=1S/C16H18O4S/c1-15-8-13(17)11-7-16(15,18)20-14(19-15)12(11)9-21-10-5-3-2-4-6-10/h2-6,11-12,14,18H,7-9H2,1H3/t11-,12-,14+,15-,16+/m0/s1
InChIKeyVJWPQUJEPPFPME-LZNONINNSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (CID 11088095) is (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one is C[C@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@H]3CSc1ccccc1.
What is the InChIKey of (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is VJWPQUJEPPFPME-LZNONINNSA-N. The full InChI is InChI=1S/C16H18O4S/c1-15-8-13(17)11-7-16(15,18)20-14(19-15)12(11)9-21-10-5-3-2-4-6-10/h2-6,11-12,14,18H,7-9H2,1H3/t11-,12-,14+,15-,16+/m0/s1.
What are the key properties of (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 306.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 11088095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).