(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol

C19H32O3 — CID 46200964

IUPAC(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol
SMILESCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-9-12-18(15-20)19(21)13-14-22-16-17-10-7-6-8-11-17/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3/t18-,19-/m1/s1
InChIKeyDCWLGJGSVWTHNX-RTBURBONSA-N
MW308.46 g/mol
LogP3.92
Rot. Bonds13

About (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol

(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol (PubChem CID 46200964) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol
PubChem CID46200964
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol
SMILESCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-9-12-18(15-20)19(21)13-14-22-16-17-10-7-6-8-11-17/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3/t18-,19-/m1/s1
InChIKeyDCWLGJGSVWTHNX-RTBURBONSA-N
XLogP3.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol?
The IUPAC name of (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol (CID 46200964) is (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol?
The canonical SMILES for (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol is CCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol?
The InChIKey is DCWLGJGSVWTHNX-RTBURBONSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-9-12-18(15-20)19(21)13-14-22-16-17-10-7-6-8-11-17/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol?
(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol has a molecular weight of 308.46 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol is sourced from PubChem (CID 46200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).