(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide

C25H35NO4 — CID 88676682

IUPAC(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide
SMILESC/C=C\CCCC(=O)N(OC)[C@H]1[C@@H](/C=C/C(O)C(C)c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H35NO4/c1-4-5-6-10-13-24(28)26(29-3)25-20(22-16-17-23(25)30-22)14-15-21(27)18(2)19-11-8-7-9-12-19/h4-5,7-9,11-12,14-15,18,20-23,25,27H,6,10,13,16-17H2,1-3H3/b5-4-,15-14+/t18?,20-,21?,22+,23-,25-/m0/s1
InChIKeyYZDDDRXCJVZUQS-IRGRHNEXSA-N
MW413.56 g/mol
LogP4.39
Rot. Bonds10

About (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide

(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide (PubChem CID 88676682) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide.

Molecular Properties

Compound Name(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide
PubChem CID88676682
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide
SMILESC/C=C\CCCC(=O)N(OC)[C@H]1[C@@H](/C=C/C(O)C(C)c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H35NO4/c1-4-5-6-10-13-24(28)26(29-3)25-20(22-16-17-23(25)30-22)14-15-21(27)18(2)19-11-8-7-9-12-19/h4-5,7-9,11-12,14-15,18,20-23,25,27H,6,10,13,16-17H2,1-3H3/b5-4-,15-14+/t18?,20-,21?,22+,23-,25-/m0/s1
InChIKeyYZDDDRXCJVZUQS-IRGRHNEXSA-N
XLogP4.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide with MolForge

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Related Compounds

(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-[(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
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-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857529
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
CID 67796133
5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54194675
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide?
The IUPAC name of (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide (CID 88676682) is (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide.
What is the SMILES notation for (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide?
The canonical SMILES for (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide is C/C=C\CCCC(=O)N(OC)[C@H]1[C@@H](/C=C/C(O)C(C)c2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide?
The InChIKey is YZDDDRXCJVZUQS-IRGRHNEXSA-N. The full InChI is InChI=1S/C25H35NO4/c1-4-5-6-10-13-24(28)26(29-3)25-20(22-16-17-23(25)30-22)14-15-21(27)18(2)19-11-8-7-9-12-19/h4-5,7-9,11-12,14-15,18,20-23,25,27H,6,10,13,16-17H2,1-3H3/b5-4-,15-14+/t18?,20-,21?,22+,23-,25-/m0/s1.
What are the key properties of (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide?
(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide has a molecular weight of 413.56 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide is sourced from PubChem (CID 88676682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).