(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol

C17H30O4S — CID 10065247

IUPAC(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
SMILESCO[C@@H]1[C@H](O)CC[C@](O)(CSC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H30O4S/c1-11(2)6-7-13-16(3,21-13)15-14(20-4)12(18)8-9-17(15,19)10-22-5/h6,12-15,18-19H,7-10H2,1-5H3/t12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyDPAFPXWXPDIQCX-KPLDXPABSA-N
MW330.49 g/mol
LogP2.38
Rot. Bonds6

About (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol

(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol (PubChem CID 10065247) has the molecular formula C17H30O4S and a molecular weight of 330.49 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
PubChem CID10065247
Molecular FormulaC17H30O4S
Molecular Weight330.49 g/mol
Exact Mass330.19
IUPAC Name(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
SMILESCO[C@@H]1[C@H](O)CC[C@](O)(CSC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C17H30O4S/c1-11(2)6-7-13-16(3,21-13)15-14(20-4)12(18)8-9-17(15,19)10-22-5/h6,12-15,18-19H,7-10H2,1-5H3/t12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyDPAFPXWXPDIQCX-KPLDXPABSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol with MolForge

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Related Compounds

(1R,2R,3S,4R)-1-(chloromethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 162902741
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
(1R,2S,3S,4R)-1,4-dihydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1-carbaldehyde
CID 11120072
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 86746498
[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate
CID 19800980
(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
CID 11973082
acetyl chloride;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 158266454
4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 19801049
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylhept-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 134270888

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The IUPAC name of (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol (CID 10065247) is (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol.
What is the SMILES notation for (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The canonical SMILES for (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol is CO[C@@H]1[C@H](O)CC[C@](O)(CSC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The InChIKey is DPAFPXWXPDIQCX-KPLDXPABSA-N. The full InChI is InChI=1S/C17H30O4S/c1-11(2)6-7-13-16(3,21-13)15-14(20-4)12(18)8-9-17(15,19)10-22-5/h6,12-15,18-19H,7-10H2,1-5H3/t12-,13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
(1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol has a molecular weight of 330.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol is sourced from PubChem (CID 10065247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).