(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol

C21H32O3 — CID 11515486

IUPAC(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol
SMILESC[C@H](/C=C/c1ccccc1)C/C=C/[C@H](C)C[C@@](C)(C[C@@H](C)O)OO
InChIInChI=1S/C21H32O3/c1-17(13-14-20-11-6-5-7-12-20)9-8-10-18(2)15-21(4,24-23)16-19(3)22/h5-8,10-14,17-19,22-23H,9,15-16H2,1-4H3/b10-8+,14-13+/t17-,18-,19+,21-/m0/s1
InChIKeyXTHMXOFUSDAFRD-VIXQRXTMSA-N
MW332.48 g/mol
LogP5.33
Rot. Bonds10

About (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol

(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol (PubChem CID 11515486) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol.

Molecular Properties

Compound Name(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol
PubChem CID11515486
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol
SMILESC[C@H](/C=C/c1ccccc1)C/C=C/[C@H](C)C[C@@](C)(C[C@@H](C)O)OO
InChIInChI=1S/C21H32O3/c1-17(13-14-20-11-6-5-7-12-20)9-8-10-18(2)15-21(4,24-23)16-19(3)22/h5-8,10-14,17-19,22-23H,9,15-16H2,1-4H3/b10-8+,14-13+/t17-,18-,19+,21-/m0/s1
InChIKeyXTHMXOFUSDAFRD-VIXQRXTMSA-N
XLogP5.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol?
The IUPAC name of (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol (CID 11515486) is (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol.
What is the SMILES notation for (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol?
The canonical SMILES for (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol is C[C@H](/C=C/c1ccccc1)C/C=C/[C@H](C)C[C@@](C)(C[C@@H](C)O)OO.
What is the InChIKey of (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol?
The InChIKey is XTHMXOFUSDAFRD-VIXQRXTMSA-N. The full InChI is InChI=1S/C21H32O3/c1-17(13-14-20-11-6-5-7-12-20)9-8-10-18(2)15-21(4,24-23)16-19(3)22/h5-8,10-14,17-19,22-23H,9,15-16H2,1-4H3/b10-8+,14-13+/t17-,18-,19+,21-/m0/s1.
What are the key properties of (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol?
(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol has a molecular weight of 332.48 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol is sourced from PubChem (CID 11515486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).