(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene

C22H24O2S — CID 101085084

IUPAC(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene
SMILESc1ccc(S[C@@H]2Oc3ccccc3[C@@H]3O[C@@H]4CCCC[C@@H]4C[C@@H]23)cc1
InChIInChI=1S/C22H24O2S/c1-2-9-16(10-3-1)25-22-18-14-15-8-4-6-12-19(15)23-21(18)17-11-5-7-13-20(17)24-22/h1-3,5,7,9-11,13,15,18-19,21-22H,4,6,8,12,14H2/t15-,18-,19-,21+,22+/m1/s1
InChIKeyUXDBKTOAQXPCRU-UFTMSNCASA-N
MW352.50 g/mol
LogP5.83
Rot. Bonds2

About (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene

(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene (PubChem CID 101085084) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene.

Molecular Properties

Compound Name(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene
PubChem CID101085084
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene
SMILESc1ccc(S[C@@H]2Oc3ccccc3[C@@H]3O[C@@H]4CCCC[C@@H]4C[C@@H]23)cc1
InChIInChI=1S/C22H24O2S/c1-2-9-16(10-3-1)25-22-18-14-15-8-4-6-12-19(15)23-21(18)17-11-5-7-13-20(17)24-22/h1-3,5,7,9-11,13,15,18-19,21-22H,4,6,8,12,14H2/t15-,18-,19-,21+,22+/m1/s1
InChIKeyUXDBKTOAQXPCRU-UFTMSNCASA-N
XLogP5.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene?
The IUPAC name of (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene (CID 101085084) is (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene.
What is the SMILES notation for (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene?
The canonical SMILES for (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene is c1ccc(S[C@@H]2Oc3ccccc3[C@@H]3O[C@@H]4CCCC[C@@H]4C[C@@H]23)cc1.
What is the InChIKey of (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene?
The InChIKey is UXDBKTOAQXPCRU-UFTMSNCASA-N. The full InChI is InChI=1S/C22H24O2S/c1-2-9-16(10-3-1)25-22-18-14-15-8-4-6-12-19(15)23-21(18)17-11-5-7-13-20(17)24-22/h1-3,5,7,9-11,13,15,18-19,21-22H,4,6,8,12,14H2/t15-,18-,19-,21+,22+/m1/s1.
What are the key properties of (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene?
(6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene has a molecular weight of 352.50 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7aR,11aR,12aR)-6-phenylsulfanyl-6,6a,7,7a,8,9,10,11,11a,12a-decahydrochromeno[3,2-c]chromene is sourced from PubChem (CID 101085084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).