[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate

C35H42O9 — CID 72732498

IUPAC[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate
SMILESC=CC(C)=CCC1(C)C(C)CC(OC(=O)C=Cc2ccccc2)C23C(=CC(OC(C)=O)CC12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C35H42O9/c1-8-21(2)16-17-34(7)22(3)18-30(43-31(39)15-14-26-12-10-9-11-13-26)35-28(19-27(20-29(34)35)40-23(4)36)32(41-24(5)37)44-33(35)42-25(6)38/h8-16,19,22,27,29-30,32-33H,1,17-18,20H2,2-7H3
InChIKeyNCMOHDQDZGQJRD-UHFFFAOYSA-N
MW606.71 g/mol
LogP5.85
Rot. Bonds9

About [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate

[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate (PubChem CID 72732498) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate
PubChem CID72732498
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate
SMILESC=CC(C)=CCC1(C)C(C)CC(OC(=O)C=Cc2ccccc2)C23C(=CC(OC(C)=O)CC12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C35H42O9/c1-8-21(2)16-17-34(7)22(3)18-30(43-31(39)15-14-26-12-10-9-11-13-26)35-28(19-27(20-29(34)35)40-23(4)36)32(41-24(5)37)44-33(35)42-25(6)38/h8-16,19,22,27,29-30,32-33H,1,17-18,20H2,2-7H3
InChIKeyNCMOHDQDZGQJRD-UHFFFAOYSA-N
XLogP5.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.85
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate (CID 72732498) is [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate is C=CC(C)=CCC1(C)C(C)CC(OC(=O)C=Cc2ccccc2)C23C(=CC(OC(C)=O)CC12)C(OC(C)=O)OC3OC(C)=O.
What is the InChIKey of [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate?
The InChIKey is NCMOHDQDZGQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O9/c1-8-21(2)16-17-34(7)22(3)18-30(43-31(39)15-14-26-12-10-9-11-13-26)35-28(19-27(20-29(34)35)40-23(4)36)32(41-24(5)37)44-33(35)42-25(6)38/h8-16,19,22,27,29-30,32-33H,1,17-18,20H2,2-7H3.
What are the key properties of [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate?
[1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate has a molecular weight of 606.71 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5-triacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 72732498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).