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

C31H46O9 — CID 11203809

IUPAC[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1
InChIKeyBOVQULZBTRBINP-SFNDVPNUSA-N
MW562.70 g/mol
LogP4.37
Rot. Bonds11

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

[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (PubChem CID 11203809) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
PubChem CID11203809
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1
InChIKeyBOVQULZBTRBINP-SFNDVPNUSA-N
XLogP4.37
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.37
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 [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The IUPAC name of [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-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 11203809) is [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](O)[C@H](O)[C@@H]1C.
What is the InChIKey of [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The InChIKey is BOVQULZBTRBINP-SFNDVPNUSA-N. The full InChI is InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1.
What are the key properties of [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate has a molecular weight of 562.70 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is sourced from PubChem (CID 11203809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).