[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

C29H28O8S — CID 100928492

IUPAC[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](S(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H28O8S/c1-29(2)36-23-22(18-33-26(30)19-12-6-3-7-13-19)34-28(38(32)21-16-10-5-11-17-21)25(24(23)37-29)35-27(31)20-14-8-4-9-15-20/h3-17,22-25,28H,18H2,1-2H3/t22-,23-,24+,25-,28+,38?/m1/s1
InChIKeyFWRPKBUOEYFRDY-IQSIOKIASA-N
MW536.60 g/mol
LogP4.12
Rot. Bonds7

About [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (PubChem CID 100928492) has the molecular formula C29H28O8S and a molecular weight of 536.60 g/mol. Its IUPAC name is [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
PubChem CID100928492
Molecular FormulaC29H28O8S
Molecular Weight536.60 g/mol
Exact Mass536.15
IUPAC Name[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](S(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H28O8S/c1-29(2)36-23-22(18-33-26(30)19-12-6-3-7-13-19)34-28(38(32)21-16-10-5-11-17-21)25(24(23)37-29)35-27(31)20-14-8-4-9-15-20/h3-17,22-25,28H,18H2,1-2H3/t22-,23-,24+,25-,28+,38?/m1/s1
InChIKeyFWRPKBUOEYFRDY-IQSIOKIASA-N
XLogP4.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
CID 10918960
[(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,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
[(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,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(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
[(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
[(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
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 102521828
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate (CID 100928492) is [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is CC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](S(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?
The InChIKey is FWRPKBUOEYFRDY-IQSIOKIASA-N. The full InChI is InChI=1S/C29H28O8S/c1-29(2)36-23-22(18-33-26(30)19-12-6-3-7-13-19)34-28(38(32)21-16-10-5-11-17-21)25(24(23)37-29)35-27(31)20-14-8-4-9-15-20/h3-17,22-25,28H,18H2,1-2H3/t22-,23-,24+,25-,28+,38?/m1/s1.
What are the key properties of [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate?
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate has a molecular weight of 536.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate is sourced from PubChem (CID 100928492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).