(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol

C30H32O2 — CID 11475779

IUPAC(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol
SMILESOC/C=C/C=C/C=C/c1cc2ccc1CCc1ccc(cc1/C=C/C=C/C=C/CO)CC2
InChIInChI=1S/C30H32O2/c31-21-9-5-1-3-7-11-29-23-25-13-14-26-16-18-28(20-19-27(29)17-15-25)30(24-26)12-8-4-2-6-10-22-32/h1-12,15-18,23-24,31-32H,13-14,19-22H2/b3-1+,4-2+,9-5+,10-6+,11-7+,12-8+
InChIKeyXJKDDHGQJIHETP-RRXUTFQKSA-N
MW424.58 g/mol
LogP5.81
Rot. Bonds8

About (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol

(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol (PubChem CID 11475779) has the molecular formula C30H32O2 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol
PubChem CID11475779
Molecular FormulaC30H32O2
Molecular Weight424.58 g/mol
Exact Mass424.24
IUPAC Name(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol
SMILESOC/C=C/C=C/C=C/c1cc2ccc1CCc1ccc(cc1/C=C/C=C/C=C/CO)CC2
InChIInChI=1S/C30H32O2/c31-21-9-5-1-3-7-11-29-23-25-13-14-26-16-18-28(20-19-27(29)17-15-25)30(24-26)12-8-4-2-6-10-22-32/h1-12,15-18,23-24,31-32H,13-14,19-22H2/b3-1+,4-2+,9-5+,10-6+,11-7+,12-8+
InChIKeyXJKDDHGQJIHETP-RRXUTFQKSA-N
XLogP5.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol (CID 11475779) is (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol is OC/C=C/C=C/C=C/c1cc2ccc1CCc1ccc(cc1/C=C/C=C/C=C/CO)CC2.
What is the InChIKey of (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol?
The InChIKey is XJKDDHGQJIHETP-RRXUTFQKSA-N. The full InChI is InChI=1S/C30H32O2/c31-21-9-5-1-3-7-11-29-23-25-13-14-26-16-18-28(20-19-27(29)17-15-25)30(24-26)12-8-4-2-6-10-22-32/h1-12,15-18,23-24,31-32H,13-14,19-22H2/b3-1+,4-2+,9-5+,10-6+,11-7+,12-8+.
What are the key properties of (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol?
(2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol has a molecular weight of 424.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[12-[(1E,3E,5E)-7-hydroxyhepta-1,3,5-trienyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]hepta-2,4,6-trien-1-ol is sourced from PubChem (CID 11475779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).