ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate

C16H26O3 — CID 10264929

IUPACethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
SMILESC=C1C[C@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3/h13,18H,2,4-11H2,1,3H3/t13-,15+,16+/m0/s1
InChIKeyBZITZWKFEIWOPU-NUEKZKHPSA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate

ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate (PubChem CID 10264929) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
PubChem CID10264929
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
SMILESC=C1C[C@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3/h13,18H,2,4-11H2,1,3H3/t13-,15+,16+/m0/s1
InChIKeyBZITZWKFEIWOPU-NUEKZKHPSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate with MolForge

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Related Compounds

(1R,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109629
(1S,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109630
(1R,3aS,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 11032300
(1S,3aR,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109631
(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162995874
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
CID 134906609
Ethyl 3-hydroxy-2,2,3-trimethyl-1-prop-2-enylcyclopentane-1-carboxylate
CID 20406619
(2R)-2-[(3S,3'R,8aR)-3'-methyl-7-methylidenespiro[1,2,3a,4,5,6,8,8a-octahydroazulene-3,2'-oxirane]-2-yl]pentanoic acid
CID 141985398
8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162852467
Methyl 3a-hydroxy-3,8a-dimethyl-1-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene-2-carboxylate
CID 5255307
ethyl 2-[(1S,3aS,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 9970168
ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10007489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate (CID 10264929) is ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate is C=C1C[C@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The InChIKey is BZITZWKFEIWOPU-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3/h13,18H,2,4-11H2,1,3H3/t13-,15+,16+/m0/s1.
What are the key properties of ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate is sourced from PubChem (CID 10264929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).