[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate

C18H24O7S — CID 102073256

IUPAC[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCOCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)S[C@H]1O
InChIInChI=1S/C18H24O7S/c1-18(2)24-13-12(9-22-16(19)11-7-5-4-6-8-11)26-17(20)15(14(13)25-18)23-10-21-3/h4-8,12-15,17,20H,9-10H2,1-3H3/t12-,13-,14+,15-,17-/m1/s1
InChIKeyOCDVFQSFVFJZSJ-OWVAZHOYSA-N
MW384.45 g/mol
LogP1.79
Rot. Bonds6

About [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate

[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate (PubChem CID 102073256) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
PubChem CID102073256
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCOCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)S[C@H]1O
InChIInChI=1S/C18H24O7S/c1-18(2)24-13-12(9-22-16(19)11-7-5-4-6-8-11)26-17(20)15(14(13)25-18)23-10-21-3/h4-8,12-15,17,20H,9-10H2,1-3H3/t12-,13-,14+,15-,17-/m1/s1
InChIKeyOCDVFQSFVFJZSJ-OWVAZHOYSA-N
XLogP1.79
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl)methyl benzoate
CID 144931017
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aR,5R)-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 167192071

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate (CID 102073256) is [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate is COCO[C@@H]1[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)S[C@H]1O.
What is the InChIKey of [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The InChIKey is OCDVFQSFVFJZSJ-OWVAZHOYSA-N. The full InChI is InChI=1S/C18H24O7S/c1-18(2)24-13-12(9-22-16(19)11-7-5-4-6-8-11)26-17(20)15(14(13)25-18)23-10-21-3/h4-8,12-15,17,20H,9-10H2,1-3H3/t12-,13-,14+,15-,17-/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate has a molecular weight of 384.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate is sourced from PubChem (CID 102073256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).