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

C16H28O3S — CID 11973082

IUPAC(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
SMILESCSC[C@@]1(O)CC[C@@H](O)C[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H28O3S/c1-11(2)5-6-14-15(3,19-14)13-9-12(17)7-8-16(13,18)10-20-4/h5,12-14,17-18H,6-10H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyQVNHPKWUAZQWPF-SUJAAXHWSA-N
MW300.46 g/mol
LogP2.76
Rot. Bonds5

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

(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol (PubChem CID 11973082) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
PubChem CID11973082
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol
SMILESCSC[C@@]1(O)CC[C@@H](O)C[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H28O3S/c1-11(2)5-6-14-15(3,19-14)13-9-12(17)7-8-16(13,18)10-20-4/h5,12-14,17-18H,6-10H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyQVNHPKWUAZQWPF-SUJAAXHWSA-N
XLogP2.76
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
2-(2-methoxy-2-methylcyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 142224165
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[(1S,2R)-2-methylcyclohexyl]oxirane
CID 126580616
(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-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
CID 126591301
(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162877162
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822
(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
(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The IUPAC name of (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol (CID 11973082) is (1R,2S,4R)-2-[(2S,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,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The canonical SMILES for (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol is CSC[C@@]1(O)CC[C@@H](O)C[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
The InChIKey is QVNHPKWUAZQWPF-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H28O3S/c1-11(2)5-6-14-15(3,19-14)13-9-12(17)7-8-16(13,18)10-20-4/h5,12-14,17-18H,6-10H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol?
(1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol has a molecular weight of 300.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(methylsulfanylmethyl)cyclohexane-1,4-diol is sourced from PubChem (CID 11973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).