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

C26H38O7S — CID 130358975

IUPAC(2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
SMILESC=C1[C@H](C)CCO[C@@H]1C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O7S/c1-17-11-12-30-22(18(17)2)14-23-21(16-34(27,28)20-9-7-6-8-10-20)25(29-5)24(32-23)13-19-15-31-26(3,4)33-19/h6-10,17,19,21-25H,2,11-16H2,1,3-5H3/t17-,19+,21+,22-,23+,24-,25-/m1/s1
InChIKeyQYMNCMBBNBYSJA-GZSDZWGJSA-N
MW494.65 g/mol
LogP3.77
Rot. Bonds8

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

(2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane (PubChem CID 130358975) has the molecular formula C26H38O7S and a molecular weight of 494.65 g/mol. Its IUPAC name is (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane.

Molecular Properties

Compound Name(2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
PubChem CID130358975
Molecular FormulaC26H38O7S
Molecular Weight494.65 g/mol
Exact Mass494.23
IUPAC Name(2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
SMILESC=C1[C@H](C)CCO[C@@H]1C[C@@H]1O[C@H](C[C@H]2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O7S/c1-17-11-12-30-22(18(17)2)14-23-21(16-34(27,28)20-9-7-6-8-10-20)25(29-5)24(32-23)13-19-15-31-26(3,4)33-19/h6-10,17,19,21-25H,2,11-16H2,1,3-5H3/t17-,19+,21+,22-,23+,24-,25-/m1/s1
InChIKeyQYMNCMBBNBYSJA-GZSDZWGJSA-N
XLogP3.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The IUPAC name of (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane (CID 130358975) is (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane.
What is the SMILES notation for (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The canonical SMILES for (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane is C=C1[C@H](C)CCO[C@@H]1C[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 (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The InChIKey is QYMNCMBBNBYSJA-GZSDZWGJSA-N. The full InChI is InChI=1S/C26H38O7S/c1-17-11-12-30-22(18(17)2)14-23-21(16-34(27,28)20-9-7-6-8-10-20)25(29-5)24(32-23)13-19-15-31-26(3,4)33-19/h6-10,17,19,21-25H,2,11-16H2,1,3-5H3/t17-,19+,21+,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
(2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane has a molecular weight of 494.65 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-3-methylideneoxane is sourced from PubChem (CID 130358975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).