3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

C28H40O4 — CID 177453527

IUPAC3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@H](C=C(C)C)C[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIInChI=1S/C28H40O4/c1-16(2)13-20-15-28(7)23-10-9-17(3)22(27(23,6)12-11-24(28)32-20)14-21-25(29)18(4)19(5)31-26(21)30-8/h13,20,22-24H,3,9-12,14-15H2,1-2,4-8H3/t20-,22-,23-,24-,27-,28+/m1/s1
InChIKeyWLKOBHJLXQNYFG-RERAFBBNSA-N
MW440.62 g/mol
LogP6.32
Rot. Bonds4

About 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one (PubChem CID 177453527) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
PubChem CID177453527
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@H](C=C(C)C)C[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIInChI=1S/C28H40O4/c1-16(2)13-20-15-28(7)23-10-9-17(3)22(27(23,6)12-11-24(28)32-20)14-21-25(29)18(4)19(5)31-26(21)30-8/h13,20,22-24H,3,9-12,14-15H2,1-2,4-8H3/t20-,22-,23-,24-,27-,28+/m1/s1
InChIKeyWLKOBHJLXQNYFG-RERAFBBNSA-N
XLogP6.32
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one with MolForge

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Related Compounds

3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-4-methoxy-5,6-dimethylpyran-2-one
CID 127033676
methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
CID 12917730
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 163016078
[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
CID 162653354
[(1S,2S,4aR,5R,8aR)-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-[(3S)-3-hydroxy-4-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 163039554
1-[(4aR,6aS,7R,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]propan-2-one
CID 122402662
3-[[(2R,3aS,5aR,6R,9aR,9bS)-2-ethyl-5a,9b-dimethyl-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
CID 155521983
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]
CID 129182321

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The IUPAC name of 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one (CID 177453527) is 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one.
What is the SMILES notation for 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The canonical SMILES for 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one is C=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@H](C=C(C)C)C[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O.
What is the InChIKey of 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The InChIKey is WLKOBHJLXQNYFG-RERAFBBNSA-N. The full InChI is InChI=1S/C28H40O4/c1-16(2)13-20-15-28(7)23-10-9-17(3)22(27(23,6)12-11-24(28)32-20)14-21-25(29)18(4)19(5)31-26(21)30-8/h13,20,22-24H,3,9-12,14-15H2,1-2,4-8H3/t20-,22-,23-,24-,27-,28+/m1/s1.
What are the key properties of 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one has a molecular weight of 440.62 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one is sourced from PubChem (CID 177453527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).