(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one

C25H38O7S — CID 174100153

IUPAC(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one
SMILESCC[C@@H](C)CC(=O)C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H38O7S/c1-6-17(2)12-18(26)13-22-21(16-33(27,28)20-10-8-7-9-11-20)24(29-5)23(31-22)14-19-15-30-25(3,4)32-19/h7-11,17,19,21-24H,6,12-16H2,1-5H3/t17-,19+,21+,22+,23-,24-/m1/s1
InChIKeyXLUZKBOLQQRDFT-QHYGOWJGSA-N
MW482.64 g/mol
LogP3.80
Rot. Bonds11

About (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one

(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one (PubChem CID 174100153) has the molecular formula C25H38O7S and a molecular weight of 482.64 g/mol. Its IUPAC name is (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one.

Molecular Properties

Compound Name(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one
PubChem CID174100153
Molecular FormulaC25H38O7S
Molecular Weight482.64 g/mol
Exact Mass482.23
IUPAC Name(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one
SMILESCC[C@@H](C)CC(=O)C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H38O7S/c1-6-17(2)12-18(26)13-22-21(16-33(27,28)20-10-8-7-9-11-20)24(29-5)23(31-22)14-19-15-30-25(3,4)32-19/h7-11,17,19,21-24H,6,12-16H2,1-5H3/t17-,19+,21+,22+,23-,24-/m1/s1
InChIKeyXLUZKBOLQQRDFT-QHYGOWJGSA-N
XLogP3.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one?
The IUPAC name of (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one (CID 174100153) is (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one.
What is the SMILES notation for (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one?
The canonical SMILES for (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one is CC[C@@H](C)CC(=O)C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one?
The InChIKey is XLUZKBOLQQRDFT-QHYGOWJGSA-N. The full InChI is InChI=1S/C25H38O7S/c1-6-17(2)12-18(26)13-22-21(16-33(27,28)20-10-8-7-9-11-20)24(29-5)23(31-22)14-19-15-30-25(3,4)32-19/h7-11,17,19,21-24H,6,12-16H2,1-5H3/t17-,19+,21+,22+,23-,24-/m1/s1.
What are the key properties of (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one?
(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one has a molecular weight of 482.64 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one is sourced from PubChem (CID 174100153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).