(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one

C28H46O3 — CID 10365417

IUPAC(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCCCCCCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H46O3/c1-24-27(29)26(28(30)31-24)23-19-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-25-21-17-15-18-22-25/h15,17-18,21-22,24,26-27,29H,2-14,16,19-20,23H2,1H3/t24-,26-,27+/m0/s1
InChIKeyHAUKPNFAKZOCFZ-DOEKTCAHSA-N
MW430.67 g/mol
LogP7.39
Rot. Bonds18

About (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one

(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one (PubChem CID 10365417) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one
PubChem CID10365417
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCCCCCCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H46O3/c1-24-27(29)26(28(30)31-24)23-19-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-25-21-17-15-18-22-25/h15,17-18,21-22,24,26-27,29H,2-14,16,19-20,23H2,1H3/t24-,26-,27+/m0/s1
InChIKeyHAUKPNFAKZOCFZ-DOEKTCAHSA-N
XLogP7.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
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 (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one (CID 10365417) is (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one is C[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCCCCCCCc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one?
The InChIKey is HAUKPNFAKZOCFZ-DOEKTCAHSA-N. The full InChI is InChI=1S/C28H46O3/c1-24-27(29)26(28(30)31-24)23-19-14-12-10-8-6-4-2-3-5-7-9-11-13-16-20-25-21-17-15-18-22-25/h15,17-18,21-22,24,26-27,29H,2-14,16,19-20,23H2,1H3/t24-,26-,27+/m0/s1.
What are the key properties of (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one?
(3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one has a molecular weight of 430.67 g/mol, XLogP of 7.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-hydroxy-5-methyl-3-(17-phenylheptadecyl)oxolan-2-one is sourced from PubChem (CID 10365417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).