methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate

C32H48O6 — CID 139081723

IUPACmethyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1.C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1
InChIInChI=1S/2C16H24O3/c2*1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h2*12H,1,5-10H2,2-4H3/t2*12-,15-,16+/m11/s1
InChIKeyXVJDXLKRAAPISP-MFCSYYKJSA-N
MW528.73 g/mol
LogP6.56
Rot. Bonds4

About methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate

methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate (PubChem CID 139081723) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate
PubChem CID139081723
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Namemethyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1.C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1
InChIInChI=1S/2C16H24O3/c2*1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h2*12H,1,5-10H2,2-4H3/t2*12-,15-,16+/m11/s1
InChIKeyXVJDXLKRAAPISP-MFCSYYKJSA-N
XLogP6.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate
CID 122401437
methyl 2-(3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl)prop-2-enoate
CID 123413228
methane;2-[(5'R)-5'-(3-methoxy-3-oxoprop-1-en-2-yl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
CID 144949288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate (CID 139081723) is methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1.C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@]2(C)C(=O)C1.
What is the InChIKey of methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate?
The InChIKey is XVJDXLKRAAPISP-MFCSYYKJSA-N. The full InChI is InChI=1S/2C16H24O3/c2*1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h2*12H,1,5-10H2,2-4H3/t2*12-,15-,16+/m11/s1.
What are the key properties of methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate?
methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate has a molecular weight of 528.73 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate is sourced from PubChem (CID 139081723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).