(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol

C17H30O4 — CID 59909466

IUPAC(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCOCCCC/C=C\C[C@@H]1[C@@H](C2OCCO2)[C@H](C)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-13-12-15(18)14(16(13)17-20-10-11-21-17)8-6-4-3-5-7-9-19-2/h4,6,13-18H,3,5,7-12H2,1-2H3/b6-4-/t13-,14+,15+,16+/m1/s1
InChIKeyVKSOUCBGEFWXJH-HRHCARQYSA-N
MW298.42 g/mol
LogP2.76
Rot. Bonds8

About (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol

(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol (PubChem CID 59909466) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol
PubChem CID59909466
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCOCCCC/C=C\C[C@@H]1[C@@H](C2OCCO2)[C@H](C)C[C@@H]1O
InChIInChI=1S/C17H30O4/c1-13-12-15(18)14(16(13)17-20-10-11-21-17)8-6-4-3-5-7-9-19-2/h4,6,13-18H,3,5,7-12H2,1-2H3/b6-4-/t13-,14+,15+,16+/m1/s1
InChIKeyVKSOUCBGEFWXJH-HRHCARQYSA-N
XLogP2.76
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.76
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol?
The IUPAC name of (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol (CID 59909466) is (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol is COCCCC/C=C\C[C@@H]1[C@@H](C2OCCO2)[C@H](C)C[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol?
The InChIKey is VKSOUCBGEFWXJH-HRHCARQYSA-N. The full InChI is InChI=1S/C17H30O4/c1-13-12-15(18)14(16(13)17-20-10-11-21-17)8-6-4-3-5-7-9-19-2/h4,6,13-18H,3,5,7-12H2,1-2H3/b6-4-/t13-,14+,15+,16+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol?
(1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol has a molecular weight of 298.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(1,3-dioxolan-2-yl)-2-[(Z)-7-methoxyhept-2-enyl]-4-methylcyclopentan-1-ol is sourced from PubChem (CID 59909466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).