4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate

C19H24O4 — CID 162773804

IUPAC4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
SMILESC[C@H]1C=C(C(=O)Oc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24O4/c1-13-12-14(17(20)22-15-8-6-5-7-9-15)10-11-16(13)18(21)23-19(2,3)4/h5-9,12-13,16H,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyHJSSYFBOTYARNL-XJKSGUPXSA-N
MW316.40 g/mol
LogP3.91
Rot. Bonds3

About 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate

4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate (PubChem CID 162773804) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
PubChem CID162773804
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
SMILESC[C@H]1C=C(C(=O)Oc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24O4/c1-13-12-14(17(20)22-15-8-6-5-7-9-15)10-11-16(13)18(21)23-19(2,3)4/h5-9,12-13,16H,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyHJSSYFBOTYARNL-XJKSGUPXSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl 1-phenoxypiperidine-2-carboxylate
CID 173183705
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
CID 164675050
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
tert-butyl (3R)-3-propan-2-ylcyclopentene-1-carboxylate
CID 11469889
phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021054
tert-butyl 4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19023596
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142748203
[3-(2-methylcyclopropanecarbonyl)oxyphenyl] benzoate
CID 75426483

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate (CID 162773804) is 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate is C[C@H]1C=C(C(=O)Oc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The InChIKey is HJSSYFBOTYARNL-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H24O4/c1-13-12-14(17(20)22-15-8-6-5-7-9-15)10-11-16(13)18(21)23-19(2,3)4/h5-9,12-13,16H,10-11H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-phenyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 162773804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).