ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate

C15H24O3 — CID 71682849

IUPACethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
SMILESCCOC(=O)C1CC=C(C)[C@@H]2CC[C@@H](C)[C@H]2C1O
InChIInChI=1S/C15H24O3/c1-4-18-15(17)12-8-5-9(2)11-7-6-10(3)13(11)14(12)16/h5,10-14,16H,4,6-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1
InChIKeyBIEGRKLTSQVDJZ-NFMDPKQHSA-N
MW252.35 g/mol
LogP2.54
Rot. Bonds2

About ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate

ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate (PubChem CID 71682849) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
PubChem CID71682849
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
SMILESCCOC(=O)C1CC=C(C)[C@@H]2CC[C@@H](C)[C@H]2C1O
InChIInChI=1S/C15H24O3/c1-4-18-15(17)12-8-5-9(2)11-7-6-10(3)13(11)14(12)16/h5,10-14,16H,4,6-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1
InChIKeyBIEGRKLTSQVDJZ-NFMDPKQHSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate with MolForge

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Related Compounds

Hydroxypelenolide
CID 131752028
(3R,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122182541
3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
CID 10846778
(3S,3aR,7S,8aS)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122181806
Sundiversifolide
CID 42608154
(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 163188947
(3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 68344591
4,11,13-Tetrahydroxanthinosin (14)
CID 129010615
(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta(b)furan-2-one
CID 16070592
(3R,3aS,6E,9R,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 101808627
(3R,3aS,4S,6aR,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162904804
9-Hydroxy-3,6,9-trimethyl-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163010715

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate?
The IUPAC name of ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate (CID 71682849) is ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate?
The canonical SMILES for ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate is CCOC(=O)C1CC=C(C)[C@@H]2CC[C@@H](C)[C@H]2C1O.
What is the InChIKey of ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate?
The InChIKey is BIEGRKLTSQVDJZ-NFMDPKQHSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-18-15(17)12-8-5-9(2)11-7-6-10(3)13(11)14(12)16/h5,10-14,16H,4,6-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1.
What are the key properties of ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate?
ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate is sourced from PubChem (CID 71682849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).