[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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

C36H50O10 — CID 52951399

IUPAC[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16-/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1
InChIKeyKAIWHFAEAXEXOF-PDNIMGFCSA-N
MW642.79 g/mol
LogP5.80
Rot. Bonds14

About [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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 52951399) has the molecular formula C36H50O10 and a molecular weight of 642.79 g/mol. Its IUPAC name is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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 CID52951399
Molecular FormulaC36H50O10
Molecular Weight642.79 g/mol
Exact Mass642.34
IUPAC Name[(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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](OC(C)=O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16-/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1
InChIKeyKAIWHFAEAXEXOF-PDNIMGFCSA-N
XLogP5.80
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1,3,10-triacetyloxy-5-hydroxy-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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Related Compounds

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Caseanigrescen B
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Casearupestrin A
CID 52951396
Casearupestrin B
CID 52951397
[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
CID 15071260
Casearlucin A
CID 44584135
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Caseamembrin A
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caseargrewiin F
CID 16756885

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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 52951399) is [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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](OC(C)=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)-1,3,10-triacetyloxy-5-hydroxy-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 KAIWHFAEAXEXOF-PDNIMGFCSA-N. The full InChI is InChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16-/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1.
What are the key properties of [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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)-1,3,10-triacetyloxy-5-hydroxy-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 642.79 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-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 52951399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).