(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

C16H27IO4 — CID 139735162

IUPAC(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
SMILESCO[C@@H]1[C@H](O)CC[C@](O)(CI)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H27IO4/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,11-14,18-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyDSYPFQUZYXXLAG-ODICJLLRSA-N
MW410.29 g/mol
LogP2.45
Rot. Bonds5

About (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

(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 (PubChem CID 139735162) has the molecular formula C16H27IO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139735162
Molecular FormulaC16H27IO4
Molecular Weight410.29 g/mol
Exact Mass410.10
IUPAC Name(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
SMILESCO[C@@H]1[C@H](O)CC[C@](O)(CI)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C16H27IO4/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,11-14,18-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15+,16+/m1/s1
InChIKeyDSYPFQUZYXXLAG-ODICJLLRSA-N
XLogP2.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,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
(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
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
CID 19801101
[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
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
1-[2-(2-bromophenyl)ethylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 86746498
(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
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@H](O)CC[C@](O)(CI)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (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?
The InChIKey is DSYPFQUZYXXLAG-ODICJLLRSA-N. The full InChI is InChI=1S/C16H27IO4/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,11-14,18-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139735162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).