(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol

C15H28O4 — CID 10858633

IUPAC(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol
SMILESCOCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@H](C)O)C1
InChIInChI=1S/C15H28O4/c1-12(17)6-4-3-5-7-13-8-15(19-11-18-2)9-14(13)10-16/h5,7,12-17H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15-/m0/s1
InChIKeyCMBZEIQKDOIVEZ-VIKFXQDSSA-N
MW272.38 g/mol
LogP2.10
Rot. Bonds9

About (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol

(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol (PubChem CID 10858633) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol
PubChem CID10858633
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol
SMILESCOCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@H](C)O)C1
InChIInChI=1S/C15H28O4/c1-12(17)6-4-3-5-7-13-8-15(19-11-18-2)9-14(13)10-16/h5,7,12-17H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15-/m0/s1
InChIKeyCMBZEIQKDOIVEZ-VIKFXQDSSA-N
XLogP2.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ubcbleswdgjxoy-utlucortsa-
CID 10943185
[(1S,2R,3S,5S)-5-fluoro-2-[(Z)-hept-2-enyl]-3-(oxan-2-yloxy)cyclopentyl]methanol
CID 59065314
[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 15317827
[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 21725771
(1S,3R,4R,5R)-4-(3,3-dimethoxyoctyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol
CID 57994375
(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol
CID 59660751
(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol
CID 59909466
2-[(Z)-but-2-enyl]-3-(1,3-dioxolan-2-yl)-4-methoxycyclopentan-1-ol;ethane;tungsten(2+)
CID 59917190
[3-[Ethoxy(methoxy)methoxy]-2-[5-(oxan-2-yloxy)pent-2-enyl]cyclopentyl]methanol
CID 67933044
1-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 68141641
(1R,2R,3E,9S,13E,15S,17S)-9-methyl-6,8-dioxabicyclo[13.3.0]octadeca-3,13-diene-2,17-diol
CID 144604076
[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium
CID 153344918

Frequently Asked Questions

What is the IUPAC name of (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol?
The IUPAC name of (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol (CID 10858633) is (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol.
What is the SMILES notation for (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol?
The canonical SMILES for (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol is COCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@H](C)O)C1.
What is the InChIKey of (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol?
The InChIKey is CMBZEIQKDOIVEZ-VIKFXQDSSA-N. The full InChI is InChI=1S/C15H28O4/c1-12(17)6-4-3-5-7-13-8-15(19-11-18-2)9-14(13)10-16/h5,7,12-17H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol?
(E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol has a molecular weight of 272.38 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-7-[(1S,2R,4S)-2-(hydroxymethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-ol is sourced from PubChem (CID 10858633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).