(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate

C23H37O5- — CID 135046135

IUPAC(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C23H38O5/c1-2-3-4-9-20(27-22-10-5-7-14-25-22)13-12-18-16-19(24)17-21(18)28-23-11-6-8-15-26-23/h12-13,16,18,20-24H,2-11,14-15,17H2,1H3/p-1/b13-12+/t18-,20+,21-,22?,23?/m1/s1
InChIKeyULXUYWNUDKYFJR-PEFWWGECSA-M
MW393.54 g/mol
LogP4.21
Rot. Bonds10

About (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate

(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate (PubChem CID 135046135) has the molecular formula C23H37O5- and a molecular weight of 393.54 g/mol. Its IUPAC name is (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate.

Molecular Properties

Compound Name(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate
PubChem CID135046135
Molecular FormulaC23H37O5-
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C23H38O5/c1-2-3-4-9-20(27-22-10-5-7-14-25-22)13-12-18-16-19(24)17-21(18)28-23-11-6-8-15-26-23/h12-13,16,18,20-24H,2-11,14-15,17H2,1H3/p-1/b13-12+/t18-,20+,21-,22?,23?/m1/s1
InChIKeyULXUYWNUDKYFJR-PEFWWGECSA-M
XLogP4.21
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate with MolForge

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Launch Full Analysis

Related Compounds

2-[(Z)-6-[(3R,6R)-6-methoxy-2,3-dimethylcyclohexen-1-yl]hex-3-enoxy]oxane
CID 135050594
5-[(E)-pent-1-enyl]-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 22910650
2-[1-[(1R,2R)-2-(oxan-2-yloxy)cyclopentyl]oct-1-enoxy]oxane
CID 57129505
5-Pent-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 57287518
4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
CID 66916438
(2S,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
CID 68117406
(2S,3R,4R,6R)-6-methoxy-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol
CID 68120129
(2S,3S,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
CID 68120585
(2S,3R,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-3-prop-2-enyloxan-4-ol
CID 70617219
(2R,3R,4R,6R)-3-(3-hydroxypropyl)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]oxan-4-ol
CID 70624123
4-(Oxan-2-yloxy)-2-[3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 153717250
(4S,5S)-3,5-dimethoxy-2-[(3E,7E)-9-[(2R,5S)-5-methoxy-6-(methoxymethyl)-3,4-dimethyloxan-2-yl]oxynona-3,7-dienoxy]-6-(methoxymethyl)-4-methyloxane
CID 160320685

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate?
The IUPAC name of (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate (CID 135046135) is (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate.
What is the SMILES notation for (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate?
The canonical SMILES for (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate is CCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate?
The InChIKey is ULXUYWNUDKYFJR-PEFWWGECSA-M. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-9-20(27-22-10-5-7-14-25-22)13-12-18-16-19(24)17-21(18)28-23-11-6-8-15-26-23/h12-13,16,18,20-24H,2-11,14-15,17H2,1H3/p-1/b13-12+/t18-,20+,21-,22?,23?/m1/s1.
What are the key properties of (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate?
(3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate has a molecular weight of 393.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(oxan-2-yloxy)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-olate is sourced from PubChem (CID 135046135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).