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

C15H22O4S — CID 10732840

IUPAC(1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-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]3CSC1CCCC1
InChIInChI=1S/C15H22O4S/c1-14-7-12(16)10-6-15(14,17)19-13(18-14)11(10)8-20-9-4-2-3-5-9/h9-11,13,17H,2-8H2,1H3/t10-,11+,13+,14+,15-/m1/s1
InChIKeyOXPSYBCZYGGZNT-VJFWYMLFSA-N
MW298.40 g/mol
LogP2.09
Rot. Bonds3

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

(1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 10732840) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID10732840
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-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]3CSC1CCCC1
InChIInChI=1S/C15H22O4S/c1-14-7-12(16)10-6-15(14,17)19-13(18-14)11(10)8-20-9-4-2-3-5-9/h9-11,13,17H,2-8H2,1H3/t10-,11+,13+,14+,15-/m1/s1
InChIKeyOXPSYBCZYGGZNT-VJFWYMLFSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (CID 10732840) is (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-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]3CSC1CCCC1.
What is the InChIKey of (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is OXPSYBCZYGGZNT-VJFWYMLFSA-N. The full InChI is InChI=1S/C15H22O4S/c1-14-7-12(16)10-6-15(14,17)19-13(18-14)11(10)8-20-9-4-2-3-5-9/h9-11,13,17H,2-8H2,1H3/t10-,11+,13+,14+,15-/m1/s1.
What are the key properties of (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
(1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 298.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,8R,10S)-10-(cyclopentylsulfanylmethyl)-8-hydroxy-3-methyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 10732840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).