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

C20H20O4S — CID 100969044

IUPAC(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-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)C3CSc1ccc2ccccc2c1
InChIInChI=1S/C20H20O4S/c1-19-10-17(21)15-9-20(19,22)24-18(23-19)16(15)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18,22H,9-11H2,1H3/t15-,16?,18+,19+,20-/m1/s1
InChIKeyFWDWOOQUVYRKDJ-XEUDDIOWSA-N
MW356.44 g/mol
LogP3.36
Rot. Bonds3

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

(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (PubChem CID 100969044) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.

Molecular Properties

Compound Name(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
PubChem CID100969044
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-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)C3CSc1ccc2ccccc2c1
InChIInChI=1S/C20H20O4S/c1-19-10-17(21)15-9-20(19,22)24-18(23-19)16(15)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18,22H,9-11H2,1H3/t15-,16?,18+,19+,20-/m1/s1
InChIKeyFWDWOOQUVYRKDJ-XEUDDIOWSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.36
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)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The IUPAC name of (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one (CID 100969044) is (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one.
What is the SMILES notation for (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The canonical SMILES for (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-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)C3CSc1ccc2ccccc2c1.
What is the InChIKey of (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
The InChIKey is FWDWOOQUVYRKDJ-XEUDDIOWSA-N. The full InChI is InChI=1S/C20H20O4S/c1-19-10-17(21)15-9-20(19,22)24-18(23-19)16(15)11-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18,22H,9-11H2,1H3/t15-,16?,18+,19+,20-/m1/s1.
What are the key properties of (1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one?
(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one has a molecular weight of 356.44 g/mol, XLogP of 3.36, 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)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one is sourced from PubChem (CID 100969044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).