(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane

C23H36O3 — CID 101258879

IUPAC(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
SMILESC=C(C[C@@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C23H36O3/c1-16(2)22-19(5)21(25-23(6,7)26-22)13-17(3)18(4)14-24-15-20-11-9-8-10-12-20/h8-12,16,18-19,21-22H,3,13-15H2,1-2,4-7H3/t18-,19+,21+,22+/m1/s1
InChIKeyTVCYIQIWFHHELL-WAGURGNTSA-N
MW360.54 g/mol
LogP5.60
Rot. Bonds8

About (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane

(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane (PubChem CID 101258879) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
PubChem CID101258879
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
SMILESC=C(C[C@@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C23H36O3/c1-16(2)22-19(5)21(25-23(6,7)26-22)13-17(3)18(4)14-24-15-20-11-9-8-10-12-20/h8-12,16,18-19,21-22H,3,13-15H2,1-2,4-7H3/t18-,19+,21+,22+/m1/s1
InChIKeyTVCYIQIWFHHELL-WAGURGNTSA-N
XLogP5.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane 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

(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
CID 101089779
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
CID 102077008
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane (CID 101258879) is (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane is C=C(C[C@@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)[C@H](C)COCc1ccccc1.
What is the InChIKey of (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane?
The InChIKey is TVCYIQIWFHHELL-WAGURGNTSA-N. The full InChI is InChI=1S/C23H36O3/c1-16(2)22-19(5)21(25-23(6,7)26-22)13-17(3)18(4)14-24-15-20-11-9-8-10-12-20/h8-12,16,18-19,21-22H,3,13-15H2,1-2,4-7H3/t18-,19+,21+,22+/m1/s1.
What are the key properties of (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane?
(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane has a molecular weight of 360.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 101258879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).