[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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

C30H44O8 — CID 11613467

IUPAC[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)C(C)CC)C[C@@H]12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C30H44O8/c1-10-17(3)12-13-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)18(4)11-2/h10,12,15,18-19,22,24-25,27-28H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,22+,24+,25+,27?,28?,29-,30-/m1/s1
InChIKeyUWFRYHUOYRQHCP-YOSDBVPHSA-N
MW532.67 g/mol
LogP5.27
Rot. Bonds9

About [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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

[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 (PubChem CID 11613467) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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.

Molecular Properties

Compound Name[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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
PubChem CID11613467
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)C(C)CC)C[C@@H]12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C30H44O8/c1-10-17(3)12-13-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)18(4)11-2/h10,12,15,18-19,22,24-25,27-28H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,22+,24+,25+,27?,28?,29-,30-/m1/s1
InChIKeyUWFRYHUOYRQHCP-YOSDBVPHSA-N
XLogP5.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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?
The IUPAC name of [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 11613467) is [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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.
What is the SMILES notation for [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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?
The canonical SMILES for [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 is C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)C(C)CC)C[C@@H]12)C(OC(C)=O)OC3OC(C)=O.
What is the InChIKey of [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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?
The InChIKey is UWFRYHUOYRQHCP-YOSDBVPHSA-N. The full InChI is InChI=1S/C30H44O8/c1-10-17(3)12-13-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)18(4)11-2/h10,12,15,18-19,22,24-25,27-28H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,22+,24+,25+,27?,28?,29-,30-/m1/s1.
What are the key properties of [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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?
[(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 has a molecular weight of 532.67 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-methoxy-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 is sourced from PubChem (CID 11613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).