(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one

C17H22O6 — CID 11508056

IUPAC(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H]2C[C@@H](OCc3ccccc3)C(=O)O2)O1
InChIInChI=1S/C17H22O6/c1-17(2)21-10-14(23-17)15(18)12-8-13(16(19)22-12)20-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyJWWHERSMJQRTBR-TUVASFSCSA-N
MW322.36 g/mol
LogP1.40
Rot. Bonds5

About (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one

(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one (PubChem CID 11508056) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
PubChem CID11508056
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H]2C[C@@H](OCc3ccccc3)C(=O)O2)O1
InChIInChI=1S/C17H22O6/c1-17(2)21-10-14(23-17)15(18)12-8-13(16(19)22-12)20-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyJWWHERSMJQRTBR-TUVASFSCSA-N
XLogP1.40
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one with MolForge

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Related Compounds

(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(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
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[5-(phenylmethoxymethyl)furan-2-yl]methanol
CID 15098486
benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
CID 56647675
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711
[(R)-[(4R,5S)-3-acetyl-2-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidin-5-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10598264
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one?
The IUPAC name of (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one (CID 11508056) is (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one is CC1(C)OC[C@H]([C@@H](O)[C@H]2C[C@@H](OCc3ccccc3)C(=O)O2)O1.
What is the InChIKey of (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one?
The InChIKey is JWWHERSMJQRTBR-TUVASFSCSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2)21-10-14(23-17)15(18)12-8-13(16(19)22-12)20-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one?
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one has a molecular weight of 322.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 11508056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).