methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate

C18H30O4 — CID 11001410

IUPACmethyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@H](C)CC2(CC(C)C)OCCO2)CC1
InChIInChI=1S/C18H30O4/c1-13(2)11-18(21-9-10-22-18)12-14(3)15-5-7-16(8-6-15)17(19)20-4/h7,13-15H,5-6,8-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyFOZWAKVQRWSVBA-CABCVRRESA-N
MW310.43 g/mol
LogP3.70
Rot. Bonds6

About methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate (PubChem CID 11001410) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate
PubChem CID11001410
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@H](C)CC2(CC(C)C)OCCO2)CC1
InChIInChI=1S/C18H30O4/c1-13(2)11-18(21-9-10-22-18)12-14(3)15-5-7-16(8-6-15)17(19)20-4/h7,13-15H,5-6,8-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyFOZWAKVQRWSVBA-CABCVRRESA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
(3aR,7S,8aR)-6-(3,3-dimethoxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 14830717
Juvabione
CID 442381
Glomeremophilane C
CID 139589802
(6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
CID 145958855
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate
CID 15558822
methyl 2-[(5S,6R,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
CID 162930058
methyl 2-[(5S,6S,7aR)-6-ethenyl-7a-methoxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoate
CID 162930059
Dehydrojuvabione
CID 85259
Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate (CID 11001410) is methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@H]([C@H](C)CC2(CC(C)C)OCCO2)CC1.
What is the InChIKey of methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate?
The InChIKey is FOZWAKVQRWSVBA-CABCVRRESA-N. The full InChI is InChI=1S/C18H30O4/c1-13(2)11-18(21-9-10-22-18)12-14(3)15-5-7-16(8-6-15)17(19)20-4/h7,13-15H,5-6,8-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2R)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11001410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).