(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one

C18H24O7 — CID 24854401

IUPAC(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCOCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1OC(=O)C[C@H]1O
InChIInChI=1S/C18H24O7/c1-18(2)24-16(17(25-18)15-12(19)9-13(20)23-15)14(22-10-21-3)11-7-5-4-6-8-11/h4-8,12,14-17,19H,9-10H2,1-3H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyKYTMGFNLGQQOGY-USACIQFYSA-N
MW352.38 g/mol
LogP1.54
Rot. Bonds6

About (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one

(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one (PubChem CID 24854401) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
PubChem CID24854401
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCOCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1OC(=O)C[C@H]1O
InChIInChI=1S/C18H24O7/c1-18(2)24-16(17(25-18)15-12(19)9-13(20)23-15)14(22-10-21-3)11-7-5-4-6-8-11/h4-8,12,14-17,19H,9-10H2,1-3H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyKYTMGFNLGQQOGY-USACIQFYSA-N
XLogP1.54
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one (CID 24854401) is (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one is COCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1OC(=O)C[C@H]1O.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The InChIKey is KYTMGFNLGQQOGY-USACIQFYSA-N. The full InChI is InChI=1S/C18H24O7/c1-18(2)24-16(17(25-18)15-12(19)9-13(20)23-15)14(22-10-21-3)11-7-5-4-6-8-11/h4-8,12,14-17,19H,9-10H2,1-3H3/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one has a molecular weight of 352.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one is sourced from PubChem (CID 24854401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).