trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol

C18H30O4 — CID 163412933

IUPACtrans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol
SMILESC=C[C@@]1(O)CC[C@@H](O)C(CO)C1C1(C)COC1CC=C(C)C
InChIInChI=1S/C18H30O4/c1-5-18(21)9-8-14(20)13(10-19)16(18)17(4)11-22-15(17)7-6-12(2)3/h5-6,13-16,19-21H,1,7-11H2,2-4H3/t13?,14-,15?,16?,17?,18-/m1/s1
InChIKeyABZGLZZCHRDBBK-NOXSGIGWSA-N
MW310.43 g/mol
LogP2.04
Rot. Bonds5

About trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol

trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol (PubChem CID 163412933) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Nametrans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol
PubChem CID163412933
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nametrans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol
SMILESC=C[C@@]1(O)CC[C@@H](O)C(CO)C1C1(C)COC1CC=C(C)C
InChIInChI=1S/C18H30O4/c1-5-18(21)9-8-14(20)13(10-19)16(18)17(4)11-22-15(17)7-6-12(2)3/h5-6,13-16,19-21H,1,7-11H2,2-4H3/t13?,14-,15?,16?,17?,18-/m1/s1
InChIKeyABZGLZZCHRDBBK-NOXSGIGWSA-N
XLogP2.04
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
[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,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
(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
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[(1S,2R)-2-methylcyclohexyl]oxirane
CID 126580616
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
CID 51049447
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
2-(hydroxymethyl)-3,4,5-trimethyloxane-3,4,5-triol
CID 23530499
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol?
The IUPAC name of trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol (CID 163412933) is trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol.
What is the SMILES notation for trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol?
The canonical SMILES for trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol is C=C[C@@]1(O)CC[C@@H](O)C(CO)C1C1(C)COC1CC=C(C)C.
What is the InChIKey of trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol?
The InChIKey is ABZGLZZCHRDBBK-NOXSGIGWSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-18(21)9-8-14(20)13(10-19)16(18)17(4)11-22-15(17)7-6-12(2)3/h5-6,13-16,19-21H,1,7-11H2,2-4H3/t13?,14-,15?,16?,17?,18-/m1/s1.
What are the key properties of trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol?
trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol has a molecular weight of 310.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-1-ethenyl-3-(hydroxymethyl)-2-[3-methyl-2-(3-methylbut-2-enyl)oxetan-3-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 163412933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).