dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate

C15H20O5 — CID 90662634

IUPACdimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(C)C(=O)[C@H]2[C@@H](C(=O)OC)CCCC[C@@H]12
InChIInChI=1S/C15H20O5/c1-8-11(15(18)20-3)9-6-4-5-7-10(14(17)19-2)12(9)13(8)16/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPKCLVAQEGIHWKZ-JBLDHEPKSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds2

About dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate

dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate (PubChem CID 90662634) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate
PubChem CID90662634
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(C)C(=O)[C@H]2[C@@H](C(=O)OC)CCCC[C@@H]12
InChIInChI=1S/C15H20O5/c1-8-11(15(18)20-3)9-6-4-5-7-10(14(17)19-2)12(9)13(8)16/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPKCLVAQEGIHWKZ-JBLDHEPKSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate (CID 90662634) is dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate is COC(=O)C1=C(C)C(=O)[C@H]2[C@@H](C(=O)OC)CCCC[C@@H]12.
What is the InChIKey of dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate?
The InChIKey is PKCLVAQEGIHWKZ-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-11(15(18)20-3)9-6-4-5-7-10(14(17)19-2)12(9)13(8)16/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate?
dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate is sourced from PubChem (CID 90662634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).