methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate

C17H26O5 — CID 102385986

IUPACmethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C(C)(CCC2=CCOC(C)(C)O2)CCC1
InChIInChI=1S/C17H26O5/c1-16(2)21-11-8-12(22-16)7-10-17(3)9-5-6-13(14(17)18)15(19)20-4/h8,18H,5-7,9-11H2,1-4H3
InChIKeyABPTTZUGDBFWPV-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.61
Rot. Bonds4

About methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate

methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate (PubChem CID 102385986) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate
PubChem CID102385986
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C(C)(CCC2=CCOC(C)(C)O2)CCC1
InChIInChI=1S/C17H26O5/c1-16(2)21-11-8-12(22-16)7-10-17(3)9-5-6-13(14(17)18)15(19)20-4/h8,18H,5-7,9-11H2,1-4H3
InChIKeyABPTTZUGDBFWPV-UHFFFAOYSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 102385987
2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164186
4-(2-Ethoxy-2-oxoethylidene)-1-ethylcyclohexane-1-carboxylic acid
CID 68486525
3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 143291837
(5-Hydroxy-4-oxopyran-2-yl) 2-(1,2,3-trimethylcyclohex-2-en-1-yl)prop-2-enoate
CID 174919089
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 24938715
prop-2-enyl 3-hydroxy-5,5-dimethyl-4,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 54683264
methyl (6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970871
methyl (6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970872
methyl (6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970873
methyl (6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carboxylate
CID 93970874
1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate
CID 102205578

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate (CID 102385986) is methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate is COC(=O)C1=C(O)C(C)(CCC2=CCOC(C)(C)O2)CCC1.
What is the InChIKey of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate?
The InChIKey is ABPTTZUGDBFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-16(2)21-11-8-12(22-16)7-10-17(3)9-5-6-13(14(17)18)15(19)20-4/h8,18H,5-7,9-11H2,1-4H3.
What are the key properties of methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate?
methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-2-hydroxy-3-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 102385986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).