ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate

C13H16O3 — CID 143075353

IUPACethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2COC3C=CC=CC3[C@@H]21
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,8-12H,2,7H2,1H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyBSFVMQANKGPEBQ-MNRJGNLVSA-N
MW220.27 g/mol
LogP1.55
Rot. Bonds2

About ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate

ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate (PubChem CID 143075353) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
PubChem CID143075353
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2COC3C=CC=CC3[C@@H]21
InChIInChI=1S/C13H16O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,8-12H,2,7H2,1H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyBSFVMQANKGPEBQ-MNRJGNLVSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate with MolForge

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Related Compounds

(1S,1aR,7bS)-4,7-difluoro-1,1a,2,3a,4,7b-hexahydrocyclopropa[c]chromene-1-carboxylic acid
CID 141235187
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
CID 134897786
Ethyl 1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
CID 69624480
1,1a,2,3a,7a,7b-Hexahydrocyclopropa[c]chromene-1-carboxylic acid
CID 69785325
Ethyl 4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 15062310
ethyl (1S,4S,6R,7S)-4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 131872646
methyl (1S,2R,5S,6R,7S)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 132542068
methyl (1R,2S,5R,6S,7R)-2-acetyloxy-5-methoxybicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 132542069
methyl (1R,4S,5S,6S,7S)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 132542072
methyl (1S,4R,5R,6R,7R)-5-acetyloxy-4-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 132542073
methyl (1S,4S,5S,6S,7R)-4-acetyloxy-5-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 177473557
methyl (1R,4R,5R,6R,7S)-4-acetyloxy-5-methoxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 177531236

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate?
The IUPAC name of ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate (CID 143075353) is ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate?
The canonical SMILES for ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate is CCOC(=O)[C@@H]1[C@@H]2COC3C=CC=CC3[C@@H]21.
What is the InChIKey of ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate?
The InChIKey is BSFVMQANKGPEBQ-MNRJGNLVSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12/h3-6,8-12H,2,7H2,1H3/t8?,9-,10?,11+,12-/m1/s1.
What are the key properties of ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate?
ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate is sourced from PubChem (CID 143075353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).