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

C16H24O3 — CID 122401437

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
InChIInChI=1S/C16H24O3/c1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h12H,1,5-10H2,2-4H3/t12-,15-,16+/m1/s1
InChIKeyVNAWGVYGWUIQLH-WQVCFCJDSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds2

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 122401437) has the molecular formula C16H24O3 and a molecular weight of 264.36 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 CID122401437
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
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
InChIInChI=1S/C16H24O3/c1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h12H,1,5-10H2,2-4H3/t12-,15-,16+/m1/s1
InChIKeyVNAWGVYGWUIQLH-WQVCFCJDSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
CID 162941578
Methyl 2-(8-methylidene-3-oxo-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enoate
CID 78149063
methyl 2-(3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl)prop-2-enoate
CID 123413228
ethyl 2-[[(1S,5S)-1-methyl-2-oxo-5-propan-2-ylcyclopentyl]methyl]prop-2-enoate
CID 134966742
Methyl 2-(3a,8a-dimethyl-4-oxodecahydroazulen-6-yl)acrylate
CID 139081723
methyl 2-[(3S,3aS,5R,8S,8aS)-3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
CID 163046515
ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
CID 11184274
(3aS,6aR,9bS)-6a-methyl-3,6,9-trimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
CID 118479513
2-Methylpropyl 2-(2-acetylcyclopentyl)prop-2-enoate
CID 140224411
CID 146223036
CID 146223036
Propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
CID 164546703
Butyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
CID 175495376

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 122401437) 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.
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 VNAWGVYGWUIQLH-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(14(18)19-4)12-6-9-15(2)7-5-8-16(15,3)13(17)10-12/h12H,1,5-10H2,2-4H3/t12-,15-,16+/m1/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 264.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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 122401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).