(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol

C30H38O3 — CID 88892883

IUPAC(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C/COc1ccccc1)C(O)(C(C)C)[C@@H]1C=CC(O/C(=C/C=C\C)CC)=CC1
InChIInChI=1S/C30H38O3/c1-6-9-16-27(8-3)33-29-21-19-26(20-22-29)30(31,24(4)5)25(14-7-2)15-13-23-32-28-17-11-10-12-18-28/h6-7,9-19,21-22,24,26,31H,2,8,20,23H2,1,3-5H3/b9-6-,15-13-,25-14+,27-16+/t26-,30?/m1/s1
InChIKeyKTFQRVZBFBNJGY-PYRMXAJDSA-N
MW446.63 g/mol
LogP7.47
Rot. Bonds12

About (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol

(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol (PubChem CID 88892883) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol
PubChem CID88892883
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C/COc1ccccc1)C(O)(C(C)C)[C@@H]1C=CC(O/C(=C/C=C\C)CC)=CC1
InChIInChI=1S/C30H38O3/c1-6-9-16-27(8-3)33-29-21-19-26(20-22-29)30(31,24(4)5)25(14-7-2)15-13-23-32-28-17-11-10-12-18-28/h6-7,9-19,21-22,24,26,31H,2,8,20,23H2,1,3-5H3/b9-6-,15-13-,25-14+,27-16+/t26-,30?/m1/s1
InChIKeyKTFQRVZBFBNJGY-PYRMXAJDSA-N
XLogP7.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol with MolForge

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Related Compounds

(E)-3-ethyl-6-phenoxyhex-4-en-3-ol
CID 15356978
hexa-2,4-dienoxybenzene;titanium
CID 87665934
but-2-enoxybenzene
CID 564963
2-[(2Z,4E,7E,8Z)-5-ethyl-6-methyl-11-phenyl-7-prop-2-enylideneundeca-2,4,8-trien-6-yl]cyclohepta-1,3,5-triene
CID 143420401
[(2Z,4Z)-3-propan-2-ylhepta-2,4,6-trienoxy]benzene
CID 142029471
ethane;[(2Z,4Z)-hepta-2,4,6-trienoxy]benzene
CID 142113117
bis[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]-phenylmethanol
CID 59962342
[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]oxybenzene
CID 130196435
2-O-[(3E,5Z)-hepta-3,5-dien-3-yl] 5-O-phenyl furan-2,5-dicarboxylate
CID 145318534
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122
[(2Z,4Z)-2-ethenyliodanuidylhexa-2,4-dienoxy]benzene
CID 156796467
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol?
The IUPAC name of (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol (CID 88892883) is (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol.
What is the SMILES notation for (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol?
The canonical SMILES for (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol is C=C/C=C(\C=C/COc1ccccc1)C(O)(C(C)C)[C@@H]1C=CC(O/C(=C/C=C\C)CC)=CC1.
What is the InChIKey of (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol?
The InChIKey is KTFQRVZBFBNJGY-PYRMXAJDSA-N. The full InChI is InChI=1S/C30H38O3/c1-6-9-16-27(8-3)33-29-21-19-26(20-22-29)30(31,24(4)5)25(14-7-2)15-13-23-32-28-17-11-10-12-18-28/h6-7,9-19,21-22,24,26,31H,2,8,20,23H2,1,3-5H3/b9-6-,15-13-,25-14+,27-16+/t26-,30?/m1/s1.
What are the key properties of (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol?
(4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol has a molecular weight of 446.63 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[(1S)-4-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-2,4-dien-1-yl]-2-methyl-4-[(Z)-3-phenoxyprop-1-enyl]hepta-4,6-dien-3-ol is sourced from PubChem (CID 88892883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).