methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate

C14H16O3 — CID 10513746

IUPACmethyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
SMILESC=CC[C@H]1Cc2ccccc2[C@@H](C(=O)OC)O1
InChIInChI=1S/C14H16O3/c1-3-6-11-9-10-7-4-5-8-12(10)13(17-11)14(15)16-2/h3-5,7-8,11,13H,1,6,9H2,2H3/t11-,13-/m0/s1
InChIKeyPVTRHEINPJTVLW-AAEUAGOBSA-N
MW232.28 g/mol
LogP2.42
Rot. Bonds3

About methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate

methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate (PubChem CID 10513746) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
PubChem CID10513746
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
SMILESC=CC[C@H]1Cc2ccccc2[C@@H](C(=O)OC)O1
InChIInChI=1S/C14H16O3/c1-3-6-11-9-10-7-4-5-8-12(10)13(17-11)14(15)16-2/h3-5,7-8,11,13H,1,6,9H2,2H3/t11-,13-/m0/s1
InChIKeyPVTRHEINPJTVLW-AAEUAGOBSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 2-[(1R,3S)-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
CID 127044807
dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10733140
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl 3-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 77428227
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
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methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
methyl (1R,2R)-1-phenacyl-2,3-dihydro-1H-indene-2-carboxylate
CID 102418918
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
CID 102370718

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate?
The IUPAC name of methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate (CID 10513746) is methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate.
What is the SMILES notation for methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate?
The canonical SMILES for methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate is C=CC[C@H]1Cc2ccccc2[C@@H](C(=O)OC)O1.
What is the InChIKey of methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate?
The InChIKey is PVTRHEINPJTVLW-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-6-11-9-10-7-4-5-8-12(10)13(17-11)14(15)16-2/h3-5,7-8,11,13H,1,6,9H2,2H3/t11-,13-/m0/s1.
What are the key properties of methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate?
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate is sourced from PubChem (CID 10513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).