(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol

C21H38O4 — CID 67586033

IUPAC(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
SMILESCO[C@@H]1C[C@@H](O)[C@@H](/C=C/CCCCCCO)C1C/C=C\CCCCO
InChIInChI=1S/C21H38O4/c1-25-21-17-20(24)18(13-9-5-2-3-7-11-15-22)19(21)14-10-6-4-8-12-16-23/h6,9-10,13,18-24H,2-5,7-8,11-12,14-17H2,1H3/b10-6-,13-9+/t18-,19?,20+,21+/m0/s1
InChIKeyZVCVAFMISRTTMU-FBWRPCIOSA-N
MW354.53 g/mol
LogP3.61
Rot. Bonds14

About (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol

(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol (PubChem CID 67586033) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
PubChem CID67586033
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
SMILESCO[C@@H]1C[C@@H](O)[C@@H](/C=C/CCCCCCO)C1C/C=C\CCCCO
InChIInChI=1S/C21H38O4/c1-25-21-17-20(24)18(13-9-5-2-3-7-11-15-22)19(21)14-10-6-4-8-12-16-23/h6,9-10,13,18-24H,2-5,7-8,11-12,14-17H2,1H3/b10-6-,13-9+/t18-,19?,20+,21+/m0/s1
InChIKeyZVCVAFMISRTTMU-FBWRPCIOSA-N
XLogP3.61
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848
(1R,3S,4S)-2-(7-hydroxyhept-2-enyl)-3-(8-hydroxyoct-1-enyl)-4-prop-2-enoxycyclopentan-1-ol
CID 56986929
CID 91807823
CID 91807823
1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
CID 91151253
CID 89201025
CID 89201025
(1R,4R)-5-[(Z)-7-hydroxyhept-2-enyl]-4-(8-hydroxyoct-1-enyl)cyclopent-2-en-1-ol
CID 70114574
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644
(E)-7-[2-[(E)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 154825399
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
hexadec-8-ene-1,16-diol
CID 54395986
7-[(1R,2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]-N-propan-2-ylhept-5-enamide
CID 67657111

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol?
The IUPAC name of (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol (CID 67586033) is (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol?
The canonical SMILES for (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol is CO[C@@H]1C[C@@H](O)[C@@H](/C=C/CCCCCCO)C1C/C=C\CCCCO.
What is the InChIKey of (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol?
The InChIKey is ZVCVAFMISRTTMU-FBWRPCIOSA-N. The full InChI is InChI=1S/C21H38O4/c1-25-21-17-20(24)18(13-9-5-2-3-7-11-15-22)19(21)14-10-6-4-8-12-16-23/h6,9-10,13,18-24H,2-5,7-8,11-12,14-17H2,1H3/b10-6-,13-9+/t18-,19?,20+,21+/m0/s1.
What are the key properties of (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol?
(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol has a molecular weight of 354.53 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol is sourced from PubChem (CID 67586033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).