[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

C29H42O9 — CID 95224514

IUPAC[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H42O9/c1-9-15(3)11-12-28(8)17(5)23(32)24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)13-20(14-22(28)29)37-25(34)16(4)10-2/h9,11,13,16-17,20,22-24,26-27,32-33H,1,10,12,14H2,2-8H3/b15-11+/t16-,17-,20+,22-,23+,24+,26+,27-,28+,29+/m1/s1
InChIKeyWJYKXMBOMMKQKV-IGALELMWSA-N
MW534.65 g/mol
LogP3.59
Rot. Bonds8

About [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate (PubChem CID 95224514) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
PubChem CID95224514
Molecular FormulaC29H42O9
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H42O9/c1-9-15(3)11-12-28(8)17(5)23(32)24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)13-20(14-22(28)29)37-25(34)16(4)10-2/h9,11,13,16-17,20,22-24,26-27,32-33H,1,10,12,14H2,2-8H3/b15-11+/t16-,17-,20+,22-,23+,24+,26+,27-,28+,29+/m1/s1
InChIKeyWJYKXMBOMMKQKV-IGALELMWSA-N
XLogP3.59
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 75111198
[(1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 44584132
[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 44584136
[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
CID 72764129
[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
CID 162937966
[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
CID 102061584
[1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 14705621
[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
CID 163060645
[(1R,3S,5S,6aR,7S,8S,10R,10aS)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
CID 10918514
[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
CID 162934684
[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate
CID 25090798
[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
CID 163193593

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate (CID 95224514) is [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate is C=C/C(C)=C/C[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The InChIKey is WJYKXMBOMMKQKV-IGALELMWSA-N. The full InChI is InChI=1S/C29H42O9/c1-9-15(3)11-12-28(8)17(5)23(32)24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)13-20(14-22(28)29)37-25(34)16(4)10-2/h9,11,13,16-17,20,22-24,26-27,32-33H,1,10,12,14H2,2-8H3/b15-11+/t16-,17-,20+,22-,23+,24+,26+,27-,28+,29+/m1/s1.
What are the key properties of [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
[(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate has a molecular weight of 534.65 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aR,7R,8S,9S,10R,10aR)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 95224514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).