(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol

C25H34O4 — CID 134971352

IUPAC(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
SMILESCC(C)[C@](O)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(c1ccccc1)C(C)C
InChIInChI=1S/C25H34O4/c1-17(2)24(26,19-13-9-7-10-14-19)21-22(29-23(5,6)28-21)25(27,18(3)4)20-15-11-8-12-16-20/h7-18,21-22,26-27H,1-6H3/t21-,22-,24-,25+/m1/s1
InChIKeySXCNJDCJJDAREZ-MFYODDQASA-N
MW398.54 g/mol
LogP4.59
Rot. Bonds6

About (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol

(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol (PubChem CID 134971352) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
PubChem CID134971352
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
SMILESCC(C)[C@](O)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(c1ccccc1)C(C)C
InChIInChI=1S/C25H34O4/c1-17(2)24(26,19-13-9-7-10-14-19)21-22(29-23(5,6)28-21)25(27,18(3)4)20-15-11-8-12-16-20/h7-18,21-22,26-27H,1-6H3/t21-,22-,24-,25+/m1/s1
InChIKeySXCNJDCJJDAREZ-MFYODDQASA-N
XLogP4.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol with MolForge

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Related Compounds

carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
CID 14400222
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
CID 138966607
dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 10603379
(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 10323785
[(4R,5R)-5-[hydroperoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 11363677
(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101412837
[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate
CID 134971897
[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-diphenylmethanol
CID 101193546
[(4S,5S)-5-[2-[2-[2-[[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 101104905
4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
CID 100989019
[(4R,5R)-5-[hydroxy-bis(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methylphenyl)methanol
CID 14006260
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
CID 27794609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol?
The IUPAC name of (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol (CID 134971352) is (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol.
What is the SMILES notation for (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol?
The canonical SMILES for (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol is CC(C)[C@](O)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(c1ccccc1)C(C)C.
What is the InChIKey of (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol?
The InChIKey is SXCNJDCJJDAREZ-MFYODDQASA-N. The full InChI is InChI=1S/C25H34O4/c1-17(2)24(26,19-13-9-7-10-14-19)21-22(29-23(5,6)28-21)25(27,18(3)4)20-15-11-8-12-16-20/h7-18,21-22,26-27H,1-6H3/t21-,22-,24-,25+/m1/s1.
What are the key properties of (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol?
(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol has a molecular weight of 398.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol is sourced from PubChem (CID 134971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).