(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane

C23H34O2 — CID 11089163

IUPAC(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane
SMILESC=C[C@H](C)/C=C(\C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C23H34O2/c1-6-17(2)14-19(4)23-18(3)12-13-22(25-23)20(5)15-24-16-21-10-8-7-9-11-21/h6-11,14,17-18,20,22-23H,1,12-13,15-16H2,2-5H3/b19-14+/t17-,18-,20+,22-,23-/m0/s1
InChIKeyJJPYRZJHRXPEMV-AZTICXNFSA-N
MW342.52 g/mol
LogP5.79
Rot. Bonds8

About (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane

(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane (PubChem CID 11089163) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane.

Molecular Properties

Compound Name(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane
PubChem CID11089163
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane
SMILESC=C[C@H](C)/C=C(\C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C23H34O2/c1-6-17(2)14-19(4)23-18(3)12-13-22(25-23)20(5)15-24-16-21-10-8-7-9-11-21/h6-11,14,17-18,20,22-23H,1,12-13,15-16H2,2-5H3/b19-14+/t17-,18-,20+,22-,23-/m0/s1
InChIKeyJJPYRZJHRXPEMV-AZTICXNFSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
CID 10914512
methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
CID 54752529
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
CID 134833558
methyl (2S,3R,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 10733309

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane?
The IUPAC name of (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane (CID 11089163) is (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane.
What is the SMILES notation for (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane?
The canonical SMILES for (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane is C=C[C@H](C)/C=C(\C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C.
What is the InChIKey of (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane?
The InChIKey is JJPYRZJHRXPEMV-AZTICXNFSA-N. The full InChI is InChI=1S/C23H34O2/c1-6-17(2)14-19(4)23-18(3)12-13-22(25-23)20(5)15-24-16-21-10-8-7-9-11-21/h6-11,14,17-18,20,22-23H,1,12-13,15-16H2,2-5H3/b19-14+/t17-,18-,20+,22-,23-/m0/s1.
What are the key properties of (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane?
(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane has a molecular weight of 342.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane is sourced from PubChem (CID 11089163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).