(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one

C21H20O4S2 — CID 50911044

IUPAC(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one
SMILESO=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O
InChIInChI=1S/C21H20O4S2/c22-17-11-12-20(25)13-16(26-14-7-3-1-4-8-14)18(23)21(17,19(20)24)27-15-9-5-2-6-10-15/h1-10,13,17,19,22,24-25H,11-12H2/t17-,19+,20+,21-/m1/s1
InChIKeySNQTVVDLJPSGSV-BVOGOJNSSA-N
MW400.52 g/mol
LogP3.02
Rot. Bonds4

About (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one

(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one (PubChem CID 50911044) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one
PubChem CID50911044
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one
SMILESO=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O
InChIInChI=1S/C21H20O4S2/c22-17-11-12-20(25)13-16(26-14-7-3-1-4-8-14)18(23)21(17,19(20)24)27-15-9-5-2-6-10-15/h1-10,13,17,19,22,24-25H,11-12H2/t17-,19+,20+,21-/m1/s1
InChIKeySNQTVVDLJPSGSV-BVOGOJNSSA-N
XLogP3.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one?
The IUPAC name of (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one (CID 50911044) is (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one.
What is the SMILES notation for (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one?
The canonical SMILES for (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one is O=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O.
What is the InChIKey of (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one?
The InChIKey is SNQTVVDLJPSGSV-BVOGOJNSSA-N. The full InChI is InChI=1S/C21H20O4S2/c22-17-11-12-20(25)13-16(26-14-7-3-1-4-8-14)18(23)21(17,19(20)24)27-15-9-5-2-6-10-15/h1-10,13,17,19,22,24-25H,11-12H2/t17-,19+,20+,21-/m1/s1.
What are the key properties of (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one?
(1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one has a molecular weight of 400.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S)-5,8,9-trihydroxy-1,3-bis(phenylsulfanyl)bicyclo[3.3.1]non-3-en-2-one is sourced from PubChem (CID 50911044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).