(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one

C25H38O3 — CID 11731811

IUPAC(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one
SMILESC[C@]1(O)CC(=O)O[C@](C)(CCCCCCCCC/C=C/Cc2ccccc2)C1
InChIInChI=1S/C25H38O3/c1-24(27)20-23(26)28-25(2,21-24)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h9,11-14,17-18,27H,3-8,10,15-16,19-21H2,1-2H3/b12-9+/t24-,25+/m0/s1
InChIKeyMPMOMJZPGJTYMV-CPBUKKLUSA-N
MW386.58 g/mol
LogP6.14
Rot. Bonds12

About (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one

(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one (PubChem CID 11731811) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one
PubChem CID11731811
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one
SMILESC[C@]1(O)CC(=O)O[C@](C)(CCCCCCCCC/C=C/Cc2ccccc2)C1
InChIInChI=1S/C25H38O3/c1-24(27)20-23(26)28-25(2,21-24)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h9,11-14,17-18,27H,3-8,10,15-16,19-21H2,1-2H3/b12-9+/t24-,25+/m0/s1
InChIKeyMPMOMJZPGJTYMV-CPBUKKLUSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one?
The IUPAC name of (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one (CID 11731811) is (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one is C[C@]1(O)CC(=O)O[C@](C)(CCCCCCCCC/C=C/Cc2ccccc2)C1.
What is the InChIKey of (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one?
The InChIKey is MPMOMJZPGJTYMV-CPBUKKLUSA-N. The full InChI is InChI=1S/C25H38O3/c1-24(27)20-23(26)28-25(2,21-24)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h9,11-14,17-18,27H,3-8,10,15-16,19-21H2,1-2H3/b12-9+/t24-,25+/m0/s1.
What are the key properties of (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one?
(4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one has a molecular weight of 386.58 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-hydroxy-4,6-dimethyl-6-[(E)-12-phenyldodec-10-enyl]oxan-2-one is sourced from PubChem (CID 11731811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).