(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

C25H44O5 — CID 88769718

IUPAC(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCCCC(C)(C)C/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H44O5/c1-4-5-13-25(2,3)14-12-21(29-23-10-6-8-15-27-23)20-17-19(26)18-22(20)30-24-11-7-9-16-28-24/h12,19-20,22-24,26H,4-11,13-18H2,1-3H3/b21-12+/t19-,20+,22-,23?,24?/m1/s1
InChIKeyRNFVVZMDQHTIIT-WABGSJPDSA-N
MW424.62 g/mol
LogP5.70
Rot. Bonds10

About (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (PubChem CID 88769718) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
PubChem CID88769718
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCCCC(C)(C)C/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C25H44O5/c1-4-5-13-25(2,3)14-12-21(29-23-10-6-8-15-27-23)20-17-19(26)18-22(20)30-24-11-7-9-16-28-24/h12,19-20,22-24,26H,4-11,13-18H2,1-3H3/b21-12+/t19-,20+,22-,23?,24?/m1/s1
InChIKeyRNFVVZMDQHTIIT-WABGSJPDSA-N
XLogP5.70
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (CID 88769718) is (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is CCCCC(C)(C)C/C=C(/OC1CCCCO1)[C@@H]1C[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The InChIKey is RNFVVZMDQHTIIT-WABGSJPDSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-5-13-25(2,3)14-12-21(29-23-10-6-8-15-27-23)20-17-19(26)18-22(20)30-24-11-7-9-16-28-24/h12,19-20,22-24,26H,4-11,13-18H2,1-3H3/b21-12+/t19-,20+,22-,23?,24?/m1/s1.
What are the key properties of (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
(1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol has a molecular weight of 424.62 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[(E)-4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 88769718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).