(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol

C21H34O2 — CID 134931123

IUPAC(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol
SMILESCCCCCCCC[C@@H](O)[C@@H]1[C@@H](C)[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-11-14-19(22)20-17(2)21(20,23)16-15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,22-23H,3-7,11,14-16H2,1-2H3/t17-,19-,20+,21+/m1/s1
InChIKeyADPDLXPLQLCVHR-PBASOCQRSA-N
MW318.50 g/mol
LogP4.73
Rot. Bonds11

About (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol

(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol (PubChem CID 134931123) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol
PubChem CID134931123
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol
SMILESCCCCCCCC[C@@H](O)[C@@H]1[C@@H](C)[C@@]1(O)CCc1ccccc1
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-11-14-19(22)20-17(2)21(20,23)16-15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,22-23H,3-7,11,14-16H2,1-2H3/t17-,19-,20+,21+/m1/s1
InChIKeyADPDLXPLQLCVHR-PBASOCQRSA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol?
The IUPAC name of (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol (CID 134931123) is (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol.
What is the SMILES notation for (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol?
The canonical SMILES for (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol is CCCCCCCC[C@@H](O)[C@@H]1[C@@H](C)[C@@]1(O)CCc1ccccc1.
What is the InChIKey of (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol?
The InChIKey is ADPDLXPLQLCVHR-PBASOCQRSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-11-14-19(22)20-17(2)21(20,23)16-15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,22-23H,3-7,11,14-16H2,1-2H3/t17-,19-,20+,21+/m1/s1.
What are the key properties of (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol?
(1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol has a molecular weight of 318.50 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-[(1R)-1-hydroxynonyl]-3-methyl-1-(2-phenylethyl)cyclopropan-1-ol is sourced from PubChem (CID 134931123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).