[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene

C29H34O3 — CID 165415773

IUPAC[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene
SMILESC=CC(C)(C)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H34O3/c1-4-29(2,3)28(32-22-26-18-12-7-13-19-26)27(31-21-25-16-10-6-11-17-25)23-30-20-24-14-8-5-9-15-24/h4-19,27-28H,1,20-23H2,2-3H3/t27-,28-/m1/s1
InChIKeyLJAMNBGALMNMET-VSGBNLITSA-N
MW430.59 g/mol
LogP6.59
Rot. Bonds13

About [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene

[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene (PubChem CID 165415773) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene.

Molecular Properties

Compound Name[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene
PubChem CID165415773
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene
SMILESC=CC(C)(C)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H34O3/c1-4-29(2,3)28(32-22-26-18-12-7-13-19-26)27(31-21-25-16-10-6-11-17-25)23-30-20-24-14-8-5-9-15-24/h4-19,27-28H,1,20-23H2,2-3H3/t27-,28-/m1/s1
InChIKeyLJAMNBGALMNMET-VSGBNLITSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
CID 165415763
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
CID 101218139
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene?
The IUPAC name of [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene (CID 165415773) is [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene.
What is the SMILES notation for [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene?
The canonical SMILES for [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene is C=CC(C)(C)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene?
The InChIKey is LJAMNBGALMNMET-VSGBNLITSA-N. The full InChI is InChI=1S/C29H34O3/c1-4-29(2,3)28(32-22-26-18-12-7-13-19-26)27(31-21-25-16-10-6-11-17-25)23-30-20-24-14-8-5-9-15-24/h4-19,27-28H,1,20-23H2,2-3H3/t27-,28-/m1/s1.
What are the key properties of [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene?
[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene has a molecular weight of 430.59 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene is sourced from PubChem (CID 165415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).