dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate

C17H22O5 — CID 10447866

IUPACdimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C(=O)OC)=CC(=O)[C@@H](C(C)C)C[C@H]12
InChIInChI=1S/C17H22O5/c1-9(2)12-7-13-10(5-6-11(13)16(19)21-3)14(8-15(12)18)17(20)22-4/h6,8-10,12-13H,5,7H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyYEXAUOOBSOCFCB-RTXFEEFZSA-N
MW306.36 g/mol
LogP2.07
Rot. Bonds3

About dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate

dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate (PubChem CID 10447866) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
PubChem CID10447866
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C(=O)OC)=CC(=O)[C@@H](C(C)C)C[C@H]12
InChIInChI=1S/C17H22O5/c1-9(2)12-7-13-10(5-6-11(13)16(19)21-3)14(8-15(12)18)17(20)22-4/h6,8-10,12-13H,5,7H2,1-4H3/t10-,12-,13+/m1/s1
InChIKeyYEXAUOOBSOCFCB-RTXFEEFZSA-N
XLogP2.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate (CID 10447866) is dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate is COC(=O)C1=CC[C@H]2C(C(=O)OC)=CC(=O)[C@@H](C(C)C)C[C@H]12.
What is the InChIKey of dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate?
The InChIKey is YEXAUOOBSOCFCB-RTXFEEFZSA-N. The full InChI is InChI=1S/C17H22O5/c1-9(2)12-7-13-10(5-6-11(13)16(19)21-3)14(8-15(12)18)17(20)22-4/h6,8-10,12-13H,5,7H2,1-4H3/t10-,12-,13+/m1/s1.
What are the key properties of dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate?
dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7R,8aS)-6-oxo-7-propan-2-yl-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate is sourced from PubChem (CID 10447866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).