dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate

C18H22O4 — CID 10733140

IUPACdimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
SMILESC=CC[C@]1(C)c2ccccc2C[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H22O4/c1-5-10-18(2)14-9-7-6-8-12(14)11-13(16(19)21-3)15(18)17(20)22-4/h5-9,13,15H,1,10-11H2,2-4H3/t13-,15-,18+/m0/s1
InChIKeyBXUUHIMVVUCYSD-DHSIGJKJSA-N
MW302.37 g/mol
LogP2.65
Rot. Bonds4

About dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate

dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate (PubChem CID 10733140) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
PubChem CID10733140
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namedimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
SMILESC=CC[C@]1(C)c2ccccc2C[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H22O4/c1-5-10-18(2)14-9-7-6-8-12(14)11-13(16(19)21-3)15(18)17(20)22-4/h5-9,13,15H,1,10-11H2,2-4H3/t13-,15-,18+/m0/s1
InChIKeyBXUUHIMVVUCYSD-DHSIGJKJSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4,4-diethyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10662291
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10495794
methyl 4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 11806156
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl 2'-oxospiro[1,2-dihydroindene-3,4'-cyclopentane]-1'-carboxylate
CID 167092641
methyl 2-(2,3-dihydro-1H-indol-2-yl)-1-prop-2-enylpiperidine-3-carboxylate
CID 141208309
methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
CID 10492334
2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
CID 53468157
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
3-methyl-3-prop-2-enyl-1,2-dihydroindene
CID 85427456

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate (CID 10733140) is dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate is C=CC[C@]1(C)c2ccccc2C[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The InChIKey is BXUUHIMVVUCYSD-DHSIGJKJSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-10-18(2)14-9-7-6-8-12(14)11-13(16(19)21-3)15(18)17(20)22-4/h5-9,13,15H,1,10-11H2,2-4H3/t13-,15-,18+/m0/s1.
What are the key properties of dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10733140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).