1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone

C23H32O3 — CID 162418262

IUPAC1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone
SMILESCC(=O)C1(C)CC(C)(C[C@@H](C)/C=C/C[C@@H](C)/C=C/c2ccccc2)OO1
InChIInChI=1S/C23H32O3/c1-18(14-15-21-12-7-6-8-13-21)10-9-11-19(2)16-22(4)17-23(5,20(3)24)26-25-22/h6-9,11-15,18-19H,10,16-17H2,1-5H3/b11-9+,15-14+/t18-,19+,22?,23?/m1/s1
InChIKeyCPXPZYMNSCXTRQ-KCGYRVRLSA-N
MW356.51 g/mol
LogP5.77
Rot. Bonds8

About 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone

1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone (PubChem CID 162418262) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone
PubChem CID162418262
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone
SMILESCC(=O)C1(C)CC(C)(C[C@@H](C)/C=C/C[C@@H](C)/C=C/c2ccccc2)OO1
InChIInChI=1S/C23H32O3/c1-18(14-15-21-12-7-6-8-13-21)10-9-11-19(2)16-22(4)17-23(5,20(3)24)26-25-22/h6-9,11-15,18-19H,10,16-17H2,1-5H3/b11-9+,15-14+/t18-,19+,22?,23?/m1/s1
InChIKeyCPXPZYMNSCXTRQ-KCGYRVRLSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 2-[(3S,5S)-5-[(2R,3E,6S,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanethioate
CID 11704394
2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid
CID 162910297
(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol
CID 11515486
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
(E,3S)-3-methyl-1-naphthalen-2-yl-5-phenylpent-4-en-1-one
CID 138969285
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
acetic acid;stilbene
CID 172803728
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone?
The IUPAC name of 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone (CID 162418262) is 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone is CC(=O)C1(C)CC(C)(C[C@@H](C)/C=C/C[C@@H](C)/C=C/c2ccccc2)OO1.
What is the InChIKey of 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone?
The InChIKey is CPXPZYMNSCXTRQ-KCGYRVRLSA-N. The full InChI is InChI=1S/C23H32O3/c1-18(14-15-21-12-7-6-8-13-21)10-9-11-19(2)16-22(4)17-23(5,20(3)24)26-25-22/h6-9,11-15,18-19H,10,16-17H2,1-5H3/b11-9+,15-14+/t18-,19+,22?,23?/m1/s1.
What are the key properties of 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone?
1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone has a molecular weight of 356.51 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone is sourced from PubChem (CID 162418262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).