3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol

C20H35NO4 — CID 19801012

IUPAC3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol
SMILESCOC1C(O)CCC(O)(CN2CCCC2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C20H35NO4/c1-14(2)7-8-16-19(3,25-16)18-17(24-4)15(22)9-10-20(18,23)13-21-11-5-6-12-21/h7,15-18,22-23H,5-6,8-13H2,1-4H3
InChIKeyLTBVHHIGJQMWND-UHFFFAOYSA-N
MW353.50 g/mol
LogP2.11
Rot. Bonds6

About 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol

3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol (PubChem CID 19801012) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol
PubChem CID19801012
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol
SMILESCOC1C(O)CCC(O)(CN2CCCC2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C20H35NO4/c1-14(2)7-8-16-19(3,25-16)18-17(24-4)15(22)9-10-20(18,23)13-21-11-5-6-12-21/h7,15-18,22-23H,5-6,8-13H2,1-4H3
InChIKeyLTBVHHIGJQMWND-UHFFFAOYSA-N
XLogP2.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol?
The IUPAC name of 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol (CID 19801012) is 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol.
What is the SMILES notation for 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol?
The canonical SMILES for 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol is COC1C(O)CCC(O)(CN2CCCC2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol?
The InChIKey is LTBVHHIGJQMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-14(2)7-8-16-19(3,25-16)18-17(24-4)15(22)9-10-20(18,23)13-21-11-5-6-12-21/h7,15-18,22-23H,5-6,8-13H2,1-4H3.
What are the key properties of 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol?
3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol has a molecular weight of 353.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-(pyrrolidin-1-ylmethyl)cyclohexane-1,4-diol is sourced from PubChem (CID 19801012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).