(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol

C23H30O8 — CID 54327458

IUPAC(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
SMILESCC1(C)O[C@H]([C@H](O)C(O)OCc2ccccc2)[C@@H]([C@H](O)C(O)OCc2ccccc2)O1
InChIInChI=1S/C23H30O8/c1-23(2)30-19(17(24)21(26)28-13-15-9-5-3-6-10-15)20(31-23)18(25)22(27)29-14-16-11-7-4-8-12-16/h3-12,17-22,24-27H,13-14H2,1-2H3/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeySVYZSUNKURYVHA-KCNMUOTRSA-N
MW434.49 g/mol
LogP1.30
Rot. Bonds10

About (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol

(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol (PubChem CID 54327458) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
PubChem CID54327458
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
SMILESCC1(C)O[C@H]([C@H](O)C(O)OCc2ccccc2)[C@@H]([C@H](O)C(O)OCc2ccccc2)O1
InChIInChI=1S/C23H30O8/c1-23(2)30-19(17(24)21(26)28-13-15-9-5-3-6-10-15)20(31-23)18(25)22(27)29-14-16-11-7-4-8-12-16/h3-12,17-22,24-27H,13-14H2,1-2H3/t17-,18-,19+,20+,21?,22?/m0/s1
InChIKeySVYZSUNKURYVHA-KCNMUOTRSA-N
XLogP1.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol with MolForge

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Related Compounds

2-[[(5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2-methylpropane-1,3-diol
CID 163947017
(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
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10580061
(4S,5S)-2,2-dimethyl-4,5-bis[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10794279
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol?
The IUPAC name of (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) is (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol?
The canonical SMILES for (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol is CC1(C)O[C@H]([C@H](O)C(O)OCc2ccccc2)[C@@H]([C@H](O)C(O)OCc2ccccc2)O1.
What is the InChIKey of (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol?
The InChIKey is SVYZSUNKURYVHA-KCNMUOTRSA-N. The full InChI is InChI=1S/C23H30O8/c1-23(2)30-19(17(24)21(26)28-13-15-9-5-3-6-10-15)20(31-23)18(25)22(27)29-14-16-11-7-4-8-12-16/h3-12,17-22,24-27H,13-14H2,1-2H3/t17-,18-,19+,20+,21?,22?/m0/s1.
What are the key properties of (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol?
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol has a molecular weight of 434.49 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol is sourced from PubChem (CID 54327458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).