methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate

C28H44O4 — CID 70623069

IUPACmethyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
SMILESCCCCCC(C=CC1C(C/C=C\CCCC(=O)OC)[C@H]2C=C[C@H]1C2)OC1CCCCO1
InChIInChI=1S/C28H44O4/c1-3-4-7-12-24(32-28-15-10-11-20-31-28)18-19-26-23-17-16-22(21-23)25(26)13-8-5-6-9-14-27(29)30-2/h5,8,16-19,22-26,28H,3-4,6-7,9-15,20-21H2,1-2H3/b8-5-,19-18?/t22-,23-,24?,25?,26?,28?/m0/s1
InChIKeyZTPJWRNUAHQLHO-WOAKJJKBSA-N
MW444.66 g/mol
LogP6.76
Rot. Bonds14

About methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate

methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate (PubChem CID 70623069) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
PubChem CID70623069
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namemethyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
SMILESCCCCCC(C=CC1C(C/C=C\CCCC(=O)OC)[C@H]2C=C[C@H]1C2)OC1CCCCO1
InChIInChI=1S/C28H44O4/c1-3-4-7-12-24(32-28-15-10-11-20-31-28)18-19-26-23-17-16-22(21-23)25(26)13-8-5-6-9-14-27(29)30-2/h5,8,16-19,22-26,28H,3-4,6-7,9-15,20-21H2,1-2H3/b8-5-,19-18?/t22-,23-,24?,25?,26?,28?/m0/s1
InChIKeyZTPJWRNUAHQLHO-WOAKJJKBSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 57099136
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate (CID 70623069) is methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate is CCCCCC(C=CC1C(C/C=C\CCCC(=O)OC)[C@H]2C=C[C@H]1C2)OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The InChIKey is ZTPJWRNUAHQLHO-WOAKJJKBSA-N. The full InChI is InChI=1S/C28H44O4/c1-3-4-7-12-24(32-28-15-10-11-20-31-28)18-19-26-23-17-16-22(21-23)25(26)13-8-5-6-9-14-27(29)30-2/h5,8,16-19,22-26,28H,3-4,6-7,9-15,20-21H2,1-2H3/b8-5-,19-18?/t22-,23-,24?,25?,26?,28?/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate has a molecular weight of 444.66 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate is sourced from PubChem (CID 70623069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).