(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran

C33H30O5S — CID 139095788

IUPAC(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran
SMILESCOc1cc2c(cc1OC)[C@H]1C(S(=O)(=O)c3ccc(C)cc3)=C(c3ccccc3)O[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C33H30O5S/c1-21-14-16-25(17-15-21)39(34,35)33-30-26-20-29(37-3)28(36-2)19-24(26)18-27(30)31(22-10-6-4-7-11-22)38-32(33)23-12-8-5-9-13-23/h4-17,19-20,27,30-31H,18H2,1-3H3/t27-,30+,31+/m0/s1
InChIKeyKYKQQYYAZNHIEA-LXLYTFERSA-N
MW538.67 g/mol
LogP6.88
Rot. Bonds6

About (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran

(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran (PubChem CID 139095788) has the molecular formula C33H30O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran.

Molecular Properties

Compound Name(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran
PubChem CID139095788
Molecular FormulaC33H30O5S
Molecular Weight538.67 g/mol
Exact Mass538.18
IUPAC Name(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran
SMILESCOc1cc2c(cc1OC)[C@H]1C(S(=O)(=O)c3ccc(C)cc3)=C(c3ccccc3)O[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C33H30O5S/c1-21-14-16-25(17-15-21)39(34,35)33-30-26-20-29(37-3)28(36-2)19-24(26)18-27(30)31(22-10-6-4-7-11-22)38-32(33)23-12-8-5-9-13-23/h4-17,19-20,27,30-31H,18H2,1-3H3/t27-,30+,31+/m0/s1
InChIKeyKYKQQYYAZNHIEA-LXLYTFERSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran?
The IUPAC name of (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran (CID 139095788) is (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran.
What is the SMILES notation for (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran?
The canonical SMILES for (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran is COc1cc2c(cc1OC)[C@H]1C(S(=O)(=O)c3ccc(C)cc3)=C(c3ccccc3)O[C@H](c3ccccc3)[C@H]1C2.
What is the InChIKey of (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran?
The InChIKey is KYKQQYYAZNHIEA-LXLYTFERSA-N. The full InChI is InChI=1S/C33H30O5S/c1-21-14-16-25(17-15-21)39(34,35)33-30-26-20-29(37-3)28(36-2)19-24(26)18-27(30)31(22-10-6-4-7-11-22)38-32(33)23-12-8-5-9-13-23/h4-17,19-20,27,30-31H,18H2,1-3H3/t27-,30+,31+/m0/s1.
What are the key properties of (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran?
(1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran has a molecular weight of 538.67 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,9aS)-6,7-dimethoxy-4-(4-methylphenyl)sulfonyl-1,3-diphenyl-1,4a,9,9a-tetrahydroindeno[2,1-c]pyran is sourced from PubChem (CID 139095788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).