(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C27H39NO5 — CID 40825393

IUPAC(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@H]12
InChIInChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11,18,20-22,25,29H,1,6-7,10,12-16H2,2-5H3/t18-,20+,21+,22+,25+,27+/m0/s1
InChIKeyVTQVYQCKURGPRZ-IHDSIFOCSA-N
MW457.61 g/mol
LogP4.20
Rot. Bonds8

About (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 40825393) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID40825393
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@H]12
InChIInChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11,18,20-22,25,29H,1,6-7,10,12-16H2,2-5H3/t18-,20+,21+,22+,25+,27+/m0/s1
InChIKeyVTQVYQCKURGPRZ-IHDSIFOCSA-N
XLogP4.20
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 99979641
[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 11873657
(3R,3aS,4aS,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068734
(3R,3aR,4aR,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7078248
(3R,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2R)-2-hydroxypropyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51690398
(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163078178
(3R,3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124867913
(3S,3aS,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075492
3-[[(4-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3839437
(3S,3aR,4aS,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11874730
(3S,3aS,4aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162999617
(3S,3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 132762751

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 40825393) is (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@H]12.
What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is VTQVYQCKURGPRZ-IHDSIFOCSA-N. The full InChI is InChI=1S/C27H39NO5/c1-17-7-6-10-27(3)13-25-20(12-22(17)27)21(26(30)33-25)16-28(14-18(2)29)15-19-8-9-23(31-4)24(11-19)32-5/h8-9,11,18,20-22,25,29H,1,6-7,10,12-16H2,2-5H3/t18-,20+,21+,22+,25+,27+/m0/s1.
What are the key properties of (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 457.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 40825393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).