(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol

C23H30O3 — CID 70481532

IUPAC(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
SMILESC/C=C(/O)C/C=C\C[C@@H]1[C@H](/C=C/C(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H30O3/c1-2-18(24)10-6-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)16-17-8-4-3-5-9-17/h2-9,12-13,19-25H,10-11,14-16H2,1H3/b7-6-,13-12+,18-2+/t19?,20-,21+,22-,23+/m1/s1
InChIKeyHARKDZGEORMILD-RMEDTIDISA-N
MW354.49 g/mol
LogP4.74
Rot. Bonds8

About (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol

(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol (PubChem CID 70481532) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol.

Molecular Properties

Compound Name(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
PubChem CID70481532
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
SMILESC/C=C(/O)C/C=C\C[C@@H]1[C@H](/C=C/C(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H30O3/c1-2-18(24)10-6-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)16-17-8-4-3-5-9-17/h2-9,12-13,19-25H,10-11,14-16H2,1H3/b7-6-,13-12+,18-2+/t19?,20-,21+,22-,23+/m1/s1
InChIKeyHARKDZGEORMILD-RMEDTIDISA-N
XLogP4.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol with MolForge

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Related Compounds

(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol
CID 70482009
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70487473
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(E)-1-phenylpent-3-en-2-ol
CID 15211245
(Z)-7-[(1S,2R,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
CID 54539932
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88704941

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The IUPAC name of (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol (CID 70481532) is (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol.
What is the SMILES notation for (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The canonical SMILES for (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol is C/C=C(/O)C/C=C\C[C@@H]1[C@H](/C=C/C(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The InChIKey is HARKDZGEORMILD-RMEDTIDISA-N. The full InChI is InChI=1S/C23H30O3/c1-2-18(24)10-6-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)16-17-8-4-3-5-9-17/h2-9,12-13,19-25H,10-11,14-16H2,1H3/b7-6-,13-12+,18-2+/t19?,20-,21+,22-,23+/m1/s1.
What are the key properties of (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol has a molecular weight of 354.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol is sourced from PubChem (CID 70481532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).