(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol

C40H56O3 — CID 173080875

IUPAC(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol
SMILESCC(/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)CC(O)CC1(C)C)=C1\C=C2C(C)(C)CC(O)CC2(C)O1
InChIInChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,32-34,41-42H,23,25-27H2,1-10H3/b15-11+,16-12+,18-13+,20-14+,28-17+,29-19+,30-21+,35-22+,36-31-
InChIKeyMYUJNMOFOCPJRP-IZEANLKLSA-N
MW584.89 g/mol
LogP9.96
Rot. Bonds8

About (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol

(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol (PubChem CID 173080875) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol.

Molecular Properties

Compound Name(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol
PubChem CID173080875
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol
SMILESCC(/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)CC(O)CC1(C)C)=C1\C=C2C(C)(C)CC(O)CC2(C)O1
InChIInChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,32-34,41-42H,23,25-27H2,1-10H3/b15-11+,16-12+,18-13+,20-14+,28-17+,29-19+,30-21+,35-22+,36-31-
InChIKeyMYUJNMOFOCPJRP-IZEANLKLSA-N
XLogP9.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol?
The IUPAC name of (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol (CID 173080875) is (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol.
What is the SMILES notation for (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol?
The canonical SMILES for (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol is CC(/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)CC(O)CC1(C)C)=C1\C=C2C(C)(C)CC(O)CC2(C)O1.
What is the InChIKey of (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol?
The InChIKey is MYUJNMOFOCPJRP-IZEANLKLSA-N. The full InChI is InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,32-34,41-42H,23,25-27H2,1-10H3/b15-11+,16-12+,18-13+,20-14+,28-17+,29-19+,30-21+,35-22+,36-31-.
What are the key properties of (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol?
(2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol has a molecular weight of 584.89 g/mol, XLogP of 9.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3E,5E,7E,9E,11E,13E,15E,17E)-17-(4-hydroxy-2,2,6-trimethylcyclohexylidene)-6,11,15-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-ylidene]-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-6-ol is sourced from PubChem (CID 173080875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).