[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol

C33H34O4 — CID 27794609

IUPAC[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
SMILESCCC1(CC)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H34O4/c1-3-31(4-2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30,34-35H,3-4H2,1-2H3/t29-,30+
InChIKeyORLJVZOBJPDPLU-RNPORBBMSA-N
MW494.63 g/mol
LogP6.16
Rot. Bonds8

About [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol

[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol (PubChem CID 27794609) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
PubChem CID27794609
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Name[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
SMILESCCC1(CC)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H34O4/c1-3-31(4-2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30,34-35H,3-4H2,1-2H3/t29-,30+
InChIKeyORLJVZOBJPDPLU-RNPORBBMSA-N
XLogP6.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
CID 14400222
(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 10323785
(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol
CID 139144987
[(4R,5R)-5-[hydroperoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 11363677
[(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
[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
CID 22847896
[(4R,5R)-5-[hydroxy-bis(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methylphenyl)methanol
CID 14006260
4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
CID 100989019
[(1S,2R)-2-ethoxycyclopropyl]-diphenylmethanol
CID 125473550

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol?
The IUPAC name of [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol (CID 27794609) is [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol.
What is the SMILES notation for [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol?
The canonical SMILES for [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol is CCC1(CC)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol?
The InChIKey is ORLJVZOBJPDPLU-RNPORBBMSA-N. The full InChI is InChI=1S/C33H34O4/c1-3-31(4-2)36-29(32(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30(37-31)33(35,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30,34-35H,3-4H2,1-2H3/t29-,30+.
What are the key properties of [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol?
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol has a molecular weight of 494.63 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol is sourced from PubChem (CID 27794609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).