(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C21H27NO2 — CID 11537143

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C21H27NO2/c1-13-6-5-8-16(22-13)10-11-18-17-9-4-3-7-15(17)12-19-20(18)14(2)24-21(19)23/h5-6,8,10-11,14-15,17-20H,3-4,7,9,12H2,1-2H3/b11-10+/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyZMFUPPRTLMBMMF-ATEXLJOTSA-N
MW325.45 g/mol
LogP4.41
Rot. Bonds2

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11537143) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11537143
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C21H27NO2/c1-13-6-5-8-16(22-13)10-11-18-17-9-4-3-7-15(17)12-19-20(18)14(2)24-21(19)23/h5-6,8,10-11,14-15,17-20H,3-4,7,9,12H2,1-2H3/b11-10+/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyZMFUPPRTLMBMMF-ATEXLJOTSA-N
XLogP4.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11537143) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is Cc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ZMFUPPRTLMBMMF-ATEXLJOTSA-N. The full InChI is InChI=1S/C21H27NO2/c1-13-6-5-8-16(22-13)10-11-18-17-9-4-3-7-15(17)12-19-20(18)14(2)24-21(19)23/h5-6,8,10-11,14-15,17-20H,3-4,7,9,12H2,1-2H3/b11-10+/t14-,15+,17-,18+,19-,20+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 325.45 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11537143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).