ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate

C17H24O3 — CID 10039127

IUPACethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CCCC2=C2CCCO[C@]21C
InChIInChI=1S/C17H24O3/c1-3-19-16(18)15-10-9-12-6-4-7-13(12)14-8-5-11-20-17(14,15)2/h9-10,12,15H,3-8,11H2,1-2H3/t12-,15-,17-/m1/s1
InChIKeyWWSPRZYBTHHBQJ-SRCQZFHVSA-N
MW276.38 g/mol
LogP3.40
Rot. Bonds2

About ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate

ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate (PubChem CID 10039127) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate
PubChem CID10039127
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CCCC2=C2CCCO[C@]21C
InChIInChI=1S/C17H24O3/c1-3-19-16(18)15-10-9-12-6-4-7-13(12)14-8-5-11-20-17(14,15)2/h9-10,12,15H,3-8,11H2,1-2H3/t12-,15-,17-/m1/s1
InChIKeyWWSPRZYBTHHBQJ-SRCQZFHVSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.40
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

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Methyl 9-methyl-7-oxo-6-oxaspiro[4.5]dec-8-ene-10-carboxylate
CID 14091970
Ethyl 2-(8-oxabicyclo[3.2.1]oct-6-en-1-yl)acetate
CID 69841743
methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate
CID 118018357
dibutyl 2-[(1S,4R)-4-acetyloxycyclohex-2-en-1-yl]propanedioate
CID 176748445
(1S,2R,4S,5R)-1-heptyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10399884
dimethyl (3aR,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
CID 11121596
dimethyl (3aS,6S,8aR)-6-acetyloxy-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
CID 11783005
methyl 2-[(2'S,4aS,8R,8aS)-2',3,4,7,8a-pentamethylspiro[1,2,4a,5-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetate
CID 15882046
methyl 2-[(2'S,3R,8R,8aS)-2',3,4,7,8a-pentamethylspiro[1,2,3,5-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetate
CID 15882047
methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 15882050

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate?
The IUPAC name of ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate (CID 10039127) is ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate.
What is the SMILES notation for ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate?
The canonical SMILES for ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate is CCOC(=O)[C@H]1C=C[C@H]2CCCC2=C2CCCO[C@]21C.
What is the InChIKey of ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate?
The InChIKey is WWSPRZYBTHHBQJ-SRCQZFHVSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-19-16(18)15-10-9-12-6-4-7-13(12)14-8-5-11-20-17(14,15)2/h9-10,12,15H,3-8,11H2,1-2H3/t12-,15-,17-/m1/s1.
What are the key properties of ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate?
ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5S,7aR)-4a-methyl-1,2,3,5,7a,8,9,10-octahydroazuleno[5,4-b]pyran-5-carboxylate is sourced from PubChem (CID 10039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).