(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C31H45NO4 — CID 162865322

IUPAC(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc([C@@]2(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]34)CCOC(C)(C)C2)cc1
InChIInChI=1S/C31H45NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-25,27,32H,6-7,12-20H2,1-5H3/t24-,25-,27+,30+,31-/m0/s1
InChIKeyUFWINNDKPCZSNS-AGJQWCLASA-N
MW495.70 g/mol
LogP5.96
Rot. Bonds7

About (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 162865322) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID162865322
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc([C@@]2(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]34)CCOC(C)(C)C2)cc1
InChIInChI=1S/C31H45NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-25,27,32H,6-7,12-20H2,1-5H3/t24-,25-,27+,30+,31-/m0/s1
InChIKeyUFWINNDKPCZSNS-AGJQWCLASA-N
XLogP5.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 162865322) is (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1ccc([C@@]2(CCNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]34)CCOC(C)(C)C2)cc1.
What is the InChIKey of (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UFWINNDKPCZSNS-AGJQWCLASA-N. The full InChI is InChI=1S/C31H45NO4/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22/h8-11,24-25,27,32H,6-7,12-20H2,1-5H3/t24-,25-,27+,30+,31-/m0/s1.
What are the key properties of (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 495.70 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR,9aR)-3-[[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162865322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).