2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid

C24H34O4 — CID 162910297

IUPAC2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid
SMILESC[C@H](C=Cc1ccccc1)CC=C[C@H](C)C[C@@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-18(13-14-21-11-6-5-7-12-21)9-8-10-19(2)16-24(4)17-20(3)22(27-28-24)15-23(25)26/h5-8,10-14,18-20,22H,9,15-17H2,1-4H3,(H,25,26)/t18-,19-,20-,22-,24-/m0/s1
InChIKeySKVQYCUESXDYRX-RNDDGGPQSA-N
MW386.53 g/mol
LogP5.90
Rot. Bonds9

About 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid

2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid (PubChem CID 162910297) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid
PubChem CID162910297
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid
SMILESC[C@H](C=Cc1ccccc1)CC=C[C@H](C)C[C@@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-18(13-14-21-11-6-5-7-12-21)9-8-10-19(2)16-24(4)17-20(3)22(27-28-24)15-23(25)26/h5-8,10-14,18-20,22H,9,15-17H2,1-4H3,(H,25,26)/t18-,19-,20-,22-,24-/m0/s1
InChIKeySKVQYCUESXDYRX-RNDDGGPQSA-N
XLogP5.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid with MolForge

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Related Compounds

1-[5-[(2R,3E,6R,7E)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-3,5-dimethyldioxolan-3-yl]ethanone
CID 162418262
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
(E,3S)-3-methyl-1-naphthalen-2-yl-5-phenylpent-4-en-1-one
CID 138969285
(2R,4S,6R,7E,10S,11E)-4-hydroperoxy-4,6,10-trimethyl-12-phenyldodeca-7,11-dien-2-ol
CID 11515486
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
(E,1R)-1-[(2R,3R)-3-methyloxiran-2-yl]-3-phenylprop-2-en-1-ol
CID 10797753
2-[(E)-2-phenylethenyl]pent-4-enal
CID 12714689
carboxymethyl-diphenyl-(2-phenylethenyl)phosphanium
CID 67815660

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid (CID 162910297) is 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid is C[C@H](C=Cc1ccccc1)CC=C[C@H](C)C[C@@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid?
The InChIKey is SKVQYCUESXDYRX-RNDDGGPQSA-N. The full InChI is InChI=1S/C24H34O4/c1-18(13-14-21-11-6-5-7-12-21)9-8-10-19(2)16-24(4)17-20(3)22(27-28-24)15-23(25)26/h5-8,10-14,18-20,22H,9,15-17H2,1-4H3,(H,25,26)/t18-,19-,20-,22-,24-/m0/s1.
What are the key properties of 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid?
2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid has a molecular weight of 386.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6S)-6-[(2R,6S)-2,6-dimethyl-8-phenylocta-3,7-dienyl]-4,6-dimethyldioxan-3-yl]acetic acid is sourced from PubChem (CID 162910297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).