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

C29H35NO2 — CID 11690507

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)c1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIInChI=1S/C29H35NO2/c1-18(2)20-8-6-9-21(15-20)23-11-12-24(30-17-23)13-14-26-25-10-5-4-7-22(25)16-27-28(26)19(3)32-29(27)31/h6,8-9,11-15,17-19,22,25-28H,4-5,7,10,16H2,1-3H3/b14-13+/t19-,22+,25-,26+,27-,28+/m1/s1
InChIKeyFCDCDLBCDZWBGP-DQKVUGDJSA-N
MW429.60 g/mol
LogP6.89
Rot. Bonds4

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11690507) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11690507
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)c1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIInChI=1S/C29H35NO2/c1-18(2)20-8-6-9-21(15-20)23-11-12-24(30-17-23)13-14-26-25-10-5-4-7-22(25)16-27-28(26)19(3)32-29(27)31/h6,8-9,11-15,17-19,22,25-28H,4-5,7,10,16H2,1-3H3/b14-13+/t19-,22+,25-,26+,27-,28+/m1/s1
InChIKeyFCDCDLBCDZWBGP-DQKVUGDJSA-N
XLogP6.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11690507) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CC(C)c1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is FCDCDLBCDZWBGP-DQKVUGDJSA-N. The full InChI is InChI=1S/C29H35NO2/c1-18(2)20-8-6-9-21(15-20)23-11-12-24(30-17-23)13-14-26-25-10-5-4-7-22(25)16-27-28(26)19(3)32-29(27)31/h6,8-9,11-15,17-19,22,25-28H,4-5,7,10,16H2,1-3H3/b14-13+/t19-,22+,25-,26+,27-,28+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(3-propan-2-ylphenyl)-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-[5-(3-propan-2-ylphenyl)-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 429.60 g/mol, XLogP of 6.89, 4 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-[5-(3-propan-2-ylphenyl)-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 11690507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).