ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate

C14H22O3 — CID 134906609

IUPACethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCCCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C14H22O3/c1-3-17-12(15)13-7-5-4-6-8-14(13,16)10-11(2)9-13/h16H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyMNFMENQSRPNVOF-KBPBESRZSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds2

About ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate

ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 134906609) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
PubChem CID134906609
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCCCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C14H22O3/c1-3-17-12(15)13-7-5-4-6-8-14(13,16)10-11(2)9-13/h16H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyMNFMENQSRPNVOF-KBPBESRZSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
Ethyl 2-hydroxy-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 11805414
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
methyl (1R,2R)-1-(buta-2,3-dien-1-yl)-2-hydroxy-2-methyl-3-methylenecyclopentane-1-carboxylate
CID 129011747
ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 134900234
2-Hydroxy-1,2-dimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 13717331
4-Methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 142437399
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-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10264929
ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 11031094

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate (CID 134906609) is ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate is C=C1C[C@@]2(O)CCCCC[C@@]2(C(=O)OCC)C1.
What is the InChIKey of ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is MNFMENQSRPNVOF-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-12(15)13-7-5-4-6-8-14(13,16)10-11(2)9-13/h16H,2-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate?
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 134906609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).