(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane

C20H30O3 — CID 10448601

IUPAC(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane
SMILESC=C(C)[C@@H](OCc1ccccc1)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C20H30O3/c1-14(2)18(21-13-17-10-8-7-9-11-17)16(4)19-15(3)12-22-20(5,6)23-19/h7-11,15-16,18-19H,1,12-13H2,2-6H3/t15-,16-,18+,19-/m0/s1
InChIKeyRNTZJCLAVYWRRI-DKKFBQAASA-N
MW318.46 g/mol
LogP4.57
Rot. Bonds6

About (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane

(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane (PubChem CID 10448601) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane
PubChem CID10448601
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane
SMILESC=C(C)[C@@H](OCc1ccccc1)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C20H30O3/c1-14(2)18(21-13-17-10-8-7-9-11-17)16(4)19-15(3)12-22-20(5,6)23-19/h7-11,15-16,18-19H,1,12-13H2,2-6H3/t15-,16-,18+,19-/m0/s1
InChIKeyRNTZJCLAVYWRRI-DKKFBQAASA-N
XLogP4.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-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

(4S)-2,2-dimethyl-4-[(2R,3S)-3-methyl-2-phenylmethoxypent-4-enyl]-1,3-dioxolane
CID 10661190
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(2R,3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-phenylmethoxybutan-1-ol
CID 10517901
(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
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane?
The IUPAC name of (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane (CID 10448601) is (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane is C=C(C)[C@@H](OCc1ccccc1)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane?
The InChIKey is RNTZJCLAVYWRRI-DKKFBQAASA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)18(21-13-17-10-8-7-9-11-17)16(4)19-15(3)12-22-20(5,6)23-19/h7-11,15-16,18-19H,1,12-13H2,2-6H3/t15-,16-,18+,19-/m0/s1.
What are the key properties of (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane?
(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane has a molecular weight of 318.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 10448601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).