[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate

C34H48O9 — CID 52951397

IUPAC[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-29-22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(41-24(6)36)34(26,27)30(29)39/h9,13-16,19,22,25,27,29-32,37,39H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,29-,30+,31+,32+,33-,34-/m1/s1
InChIKeyWGHDGSZCVSIZQE-WWRGVMLBSA-N
MW600.75 g/mol
LogP5.23
Rot. Bonds13

About [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate

[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate (PubChem CID 52951397) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate.

Molecular Properties

Compound Name[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate
PubChem CID52951397
Molecular FormulaC34H48O9
Molecular Weight600.75 g/mol
Exact Mass600.33
IUPAC Name[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-29-22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(41-24(6)36)34(26,27)30(29)39/h9,13-16,19,22,25,27,29-32,37,39H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,29-,30+,31+,32+,33-,34-/m1/s1
InChIKeyWGHDGSZCVSIZQE-WWRGVMLBSA-N
XLogP5.23
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate?
The IUPAC name of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate (CID 52951397) is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate.
What is the SMILES notation for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate?
The canonical SMILES for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate is C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate?
The InChIKey is WGHDGSZCVSIZQE-WWRGVMLBSA-N. The full InChI is InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-29-22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(41-24(6)36)34(26,27)30(29)39/h9,13-16,19,22,25,27,29-32,37,39H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,29-,30+,31+,32+,33-,34-/m1/s1.
What are the key properties of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate?
[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate has a molecular weight of 600.75 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-5,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] (2Z,4E)-deca-2,4-dienoate is sourced from PubChem (CID 52951397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).