cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol

C25H38O4 — CID 10408827

IUPACcis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol
SMILESCOc1cc(CCCO)c([C@H]2CCC[C@H]2O)cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H38O4/c1-18(2)8-5-9-19(3)13-15-29-25-17-22(21-11-6-12-23(21)27)20(10-7-14-26)16-24(25)28-4/h8,13,16-17,21,23,26-27H,5-7,9-12,14-15H2,1-4H3/b19-13+/t21-,23-/m1/s1
InChIKeyNPEDQWRTBJMJLE-YHFNZSLZSA-N
MW402.58 g/mol
LogP5.32
Rot. Bonds11

About cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol

cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol (PubChem CID 10408827) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol
PubChem CID10408827
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namecis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol
SMILESCOc1cc(CCCO)c([C@H]2CCC[C@H]2O)cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H38O4/c1-18(2)8-5-9-19(3)13-15-29-25-17-22(21-11-6-12-23(21)27)20(10-7-14-26)16-24(25)28-4/h8,13,16-17,21,23,26-27H,5-7,9-12,14-15H2,1-4H3/b19-13+/t21-,23-/m1/s1
InChIKeyNPEDQWRTBJMJLE-YHFNZSLZSA-N
XLogP5.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol (CID 10408827) is cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol is COc1cc(CCCO)c([C@H]2CCC[C@H]2O)cc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol?
The InChIKey is NPEDQWRTBJMJLE-YHFNZSLZSA-N. The full InChI is InChI=1S/C25H38O4/c1-18(2)8-5-9-19(3)13-15-29-25-17-22(21-11-6-12-23(21)27)20(10-7-14-26)16-24(25)28-4/h8,13,16-17,21,23,26-27H,5-7,9-12,14-15H2,1-4H3/b19-13+/t21-,23-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol?
cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol has a molecular weight of 402.58 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-(3-hydroxypropyl)-4-methoxyphenyl]cyclopentan-1-ol is sourced from PubChem (CID 10408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).