(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane

C41H62O8S — CID 122546430

IUPAC(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@@H](CC)OC(C)(C)C)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C41H62O8S/c1-10-21-45-22-15-16-32-24-29(4)36(46-32)20-19-33-23-28(3)30(5)37(47-33)26-38-35(27-50(42,43)34-17-13-12-14-18-34)40(44-9)39(48-38)25-31(11-2)49-41(6,7)8/h10,12-18,28,31-33,35-40H,1,4-5,11,19-27H2,2-3,6-9H3/b16-15+/t28-,31-,32+,33+,35+,36+,37-,38+,39-,40-/m1/s1
InChIKeyHBTADWQKCSIWOV-UAACUSBKSA-N
MW715.01 g/mol
LogP7.84
Rot. Bonds18

About (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane

(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane (PubChem CID 122546430) has the molecular formula C41H62O8S and a molecular weight of 715.01 g/mol. Its IUPAC name is (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane.

Molecular Properties

Compound Name(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane
PubChem CID122546430
Molecular FormulaC41H62O8S
Molecular Weight715.01 g/mol
Exact Mass714.42
IUPAC Name(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@@H](CC)OC(C)(C)C)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C41H62O8S/c1-10-21-45-22-15-16-32-24-29(4)36(46-32)20-19-33-23-28(3)30(5)37(47-33)26-38-35(27-50(42,43)34-17-13-12-14-18-34)40(44-9)39(48-38)25-31(11-2)49-41(6,7)8/h10,12-18,28,31-33,35-40H,1,4-5,11,19-27H2,2-3,6-9H3/b16-15+/t28-,31-,32+,33+,35+,36+,37-,38+,39-,40-/m1/s1
InChIKeyHBTADWQKCSIWOV-UAACUSBKSA-N
XLogP7.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane?
The IUPAC name of (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane (CID 122546430) is (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane.
What is the SMILES notation for (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane?
The canonical SMILES for (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane is C=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@@H](CC)OC(C)(C)C)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1.
What is the InChIKey of (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane?
The InChIKey is HBTADWQKCSIWOV-UAACUSBKSA-N. The full InChI is InChI=1S/C41H62O8S/c1-10-21-45-22-15-16-32-24-29(4)36(46-32)20-19-33-23-28(3)30(5)37(47-33)26-38-35(27-50(42,43)34-17-13-12-14-18-34)40(44-9)39(48-38)25-31(11-2)49-41(6,7)8/h10,12-18,28,31-33,35-40H,1,4-5,11,19-27H2,2-3,6-9H3/b16-15+/t28-,31-,32+,33+,35+,36+,37-,38+,39-,40-/m1/s1.
What are the key properties of (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane?
(2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane has a molecular weight of 715.01 g/mol, XLogP of 7.84, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-2-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-[(2-methylpropan-2-yl)oxy]butyl]oxolan-2-yl]methyl]-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxane is sourced from PubChem (CID 122546430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).