ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

C13H14O3 — CID 67048066

IUPACethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C13H14O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,9,11-12H,2,7H2,1H3/t9-,11+,12?/m1/s1
InChIKeyTYIPWBDNLOYLBQ-BVAQLPTGSA-N
MW218.25 g/mol
LogP1.97
Rot. Bonds2

About ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (PubChem CID 67048066) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
PubChem CID67048066
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C13H14O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,9,11-12H,2,7H2,1H3/t9-,11+,12?/m1/s1
InChIKeyTYIPWBDNLOYLBQ-BVAQLPTGSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361729
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
CID 165145553
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
ethyl 15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 75465161
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
CID 159432718
ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
CID 79230459
1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-amine
CID 102547899
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903

Frequently Asked Questions

What is the IUPAC name of ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The IUPAC name of ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (CID 67048066) is ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The canonical SMILES for ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is CCOC(=O)C1[C@H]2c3ccccc3OC[C@@H]12.
What is the InChIKey of ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The InChIKey is TYIPWBDNLOYLBQ-BVAQLPTGSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,9,11-12H,2,7H2,1H3/t9-,11+,12?/m1/s1.
What are the key properties of ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is sourced from PubChem (CID 67048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).