3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol

C27H46O7S — CID 88927902

IUPAC3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol
SMILESC=C1C(C[C@@H]2O[C@H](CC(O)CO)[C@H](OC)C2CS)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C
InChIInChI=1S/C27H46O7S/c1-16-10-21(7-8-23-17(2)11-20(32-23)6-5-9-28)33-24(18(16)3)13-25-22(15-35)27(31-4)26(34-25)12-19(30)14-29/h16,19-30,35H,2-3,5-15H2,1,4H3/t16-,19?,20?,21+,22?,23+,24?,25+,26-,27-/m1/s1
InChIKeyUOHFSHUQSACZGK-KWZJDIEDSA-N
MW514.73 g/mol
LogP3.06
Rot. Bonds13

About 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol

3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol (PubChem CID 88927902) has the molecular formula C27H46O7S and a molecular weight of 514.73 g/mol. Its IUPAC name is 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol
PubChem CID88927902
Molecular FormulaC27H46O7S
Molecular Weight514.73 g/mol
Exact Mass514.30
IUPAC Name3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol
SMILESC=C1C(C[C@@H]2O[C@H](CC(O)CO)[C@H](OC)C2CS)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C
InChIInChI=1S/C27H46O7S/c1-16-10-21(7-8-23-17(2)11-20(32-23)6-5-9-28)33-24(18(16)3)13-25-22(15-35)27(31-4)26(34-25)12-19(30)14-29/h16,19-30,35H,2-3,5-15H2,1,4H3/t16-,19?,20?,21+,22?,23+,24?,25+,26-,27-/m1/s1
InChIKeyUOHFSHUQSACZGK-KWZJDIEDSA-N
XLogP3.06
TPSA97.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.73
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol with MolForge

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Related Compounds

3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 159153718
1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
CID 174011104
(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643302
1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 163824246
3-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 161020325
(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
CID 170269132
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 118056812
[(1S,3S,4R,7S,8R,9R,11R)-1-[2-[5-[2-[(2S,4R)-6-[[(4R,5R)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxy-3-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-7-yl] benzoate
CID 131989680
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]methanol
CID 102590856
3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 140830865
1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643400
(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 154993910

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol?
The IUPAC name of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol (CID 88927902) is 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol is C=C1C(C[C@@H]2O[C@H](CC(O)CO)[C@H](OC)C2CS)O[C@@H](CC[C@@H]2OC(CCCO)CC2=C)C[C@H]1C.
What is the InChIKey of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol?
The InChIKey is UOHFSHUQSACZGK-KWZJDIEDSA-N. The full InChI is InChI=1S/C27H46O7S/c1-16-10-21(7-8-23-17(2)11-20(32-23)6-5-9-28)33-24(18(16)3)13-25-22(15-35)27(31-4)26(34-25)12-19(30)14-29/h16,19-30,35H,2-3,5-15H2,1,4H3/t16-,19?,20?,21+,22?,23+,24?,25+,26-,27-/m1/s1.
What are the key properties of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol?
3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol has a molecular weight of 514.73 g/mol, XLogP of 3.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 88927902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).