(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one

C29H29NO4S — CID 139218034

IUPAC(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(/C=C/c4ccccc4)OC(c4ccccc4)CC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C29H29NO4S/c1-22-12-14-25(15-13-22)35(32,33)30-19-18-29(17-16-23-8-4-2-5-9-23)26(21-30)27(31)20-28(34-29)24-10-6-3-7-11-24/h2-17,26,28H,18-21H2,1H3/b17-16+/t26-,28?,29-/m0/s1
InChIKeyOKCBGYQHZXNHLT-DNIQAIQTSA-N
MW487.62 g/mol
LogP5.19
Rot. Bonds5

About (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one

(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one (PubChem CID 139218034) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one
PubChem CID139218034
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(/C=C/c4ccccc4)OC(c4ccccc4)CC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C29H29NO4S/c1-22-12-14-25(15-13-22)35(32,33)30-19-18-29(17-16-23-8-4-2-5-9-23)26(21-30)27(31)20-28(34-29)24-10-6-3-7-11-24/h2-17,26,28H,18-21H2,1H3/b17-16+/t26-,28?,29-/m0/s1
InChIKeyOKCBGYQHZXNHLT-DNIQAIQTSA-N
XLogP5.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one?
The IUPAC name of (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one (CID 139218034) is (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one.
What is the SMILES notation for (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one?
The canonical SMILES for (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one is Cc1ccc(S(=O)(=O)N2CC[C@]3(/C=C/c4ccccc4)OC(c4ccccc4)CC(=O)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one?
The InChIKey is OKCBGYQHZXNHLT-DNIQAIQTSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-22-12-14-25(15-13-22)35(32,33)30-19-18-29(17-16-23-8-4-2-5-9-23)26(21-30)27(31)20-28(34-29)24-10-6-3-7-11-24/h2-17,26,28H,18-21H2,1H3/b17-16+/t26-,28?,29-/m0/s1.
What are the key properties of (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one?
(4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one has a molecular weight of 487.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-(4-methylphenyl)sulfonyl-2-phenyl-8a-[(E)-2-phenylethenyl]-2,3,4a,5,7,8-hexahydropyrano[3,2-c]pyridin-4-one is sourced from PubChem (CID 139218034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).