[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

C27H42O6 — CID 162893384

IUPAC[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC)O[C@H](O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19-,21-,22-,24-,25+,26+,27+/m1/s1
InChIKeyMMFMSRQVRZJFCQ-PUNPTIQQSA-N
MW462.63 g/mol
LogP4.78
Rot. Bonds9

About [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate (PubChem CID 162893384) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
PubChem CID162893384
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC)O[C@H](O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19-,21-,22-,24-,25+,26+,27+/m1/s1
InChIKeyMMFMSRQVRZJFCQ-PUNPTIQQSA-N
XLogP4.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate (CID 162893384) is [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-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,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate is C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC)O[C@H](O)[C@@]32[C@H](OC)C[C@@H]1C.
What is the InChIKey of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
The InChIKey is MMFMSRQVRZJFCQ-PUNPTIQQSA-N. The full InChI is InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19-,21-,22-,24-,25+,26+,27+/m1/s1.
What are the key properties of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate?
[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate has a molecular weight of 462.63 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162893384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).