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

C27H31NO3 — CID 11647382

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(OCc4ccccc4)cn3)[C@H]12
InChIInChI=1S/C27H31NO3/c1-18-26-24(23-10-6-5-9-20(23)15-25(26)27(29)31-18)14-12-21-11-13-22(16-28-21)30-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,16,18,20,23-26H,5-6,9-10,15,17H2,1H3/b14-12+/t18-,20+,23-,24+,25-,26+/m1/s1
InChIKeyWVADOAPMYIWNHV-GUDAJNQRSA-N
MW417.55 g/mol
LogP5.68
Rot. Bonds5

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11647382) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11647382
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(OCc4ccccc4)cn3)[C@H]12
InChIInChI=1S/C27H31NO3/c1-18-26-24(23-10-6-5-9-20(23)15-25(26)27(29)31-18)14-12-21-11-13-22(16-28-21)30-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,16,18,20,23-26H,5-6,9-10,15,17H2,1H3/b14-12+/t18-,20+,23-,24+,25-,26+/m1/s1
InChIKeyWVADOAPMYIWNHV-GUDAJNQRSA-N
XLogP5.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11647382) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(OCc4ccccc4)cn3)[C@H]12.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is WVADOAPMYIWNHV-GUDAJNQRSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-26-24(23-10-6-5-9-20(23)15-25(26)27(29)31-18)14-12-21-11-13-22(16-28-21)30-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,16,18,20,23-26H,5-6,9-10,15,17H2,1H3/b14-12+/t18-,20+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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-phenylmethoxy-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 417.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-phenylmethoxy-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 11647382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).