(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol

C17H30O4 — CID 135011212

IUPAC(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol
SMILESCC(CO)C1[C@@H](O)C=C[C@]1(C)CCCOC1CCCCO1
InChIInChI=1S/C17H30O4/c1-13(12-18)16-14(19)7-9-17(16,2)8-5-11-21-15-6-3-4-10-20-15/h7,9,13-16,18-19H,3-6,8,10-12H2,1-2H3/t13?,14-,15?,16?,17-/m0/s1
InChIKeyGSNOCPVMZHKRMP-WERHSETGSA-N
MW298.42 g/mol
LogP2.49
Rot. Bonds7

About (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol

(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol (PubChem CID 135011212) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol
PubChem CID135011212
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol
SMILESCC(CO)C1[C@@H](O)C=C[C@]1(C)CCCOC1CCCCO1
InChIInChI=1S/C17H30O4/c1-13(12-18)16-14(19)7-9-17(16,2)8-5-11-21-15-6-3-4-10-20-15/h7,9,13-16,18-19H,3-6,8,10-12H2,1-2H3/t13?,14-,15?,16?,17-/m0/s1
InChIKeyGSNOCPVMZHKRMP-WERHSETGSA-N
XLogP2.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol?
The IUPAC name of (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol (CID 135011212) is (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol is CC(CO)C1[C@@H](O)C=C[C@]1(C)CCCOC1CCCCO1.
What is the InChIKey of (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol?
The InChIKey is GSNOCPVMZHKRMP-WERHSETGSA-N. The full InChI is InChI=1S/C17H30O4/c1-13(12-18)16-14(19)7-9-17(16,2)8-5-11-21-15-6-3-4-10-20-15/h7,9,13-16,18-19H,3-6,8,10-12H2,1-2H3/t13?,14-,15?,16?,17-/m0/s1.
What are the key properties of (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol?
(1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol has a molecular weight of 298.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(1-hydroxypropan-2-yl)-4-methyl-4-[3-(oxan-2-yloxy)propyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 135011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).