ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate

C16H26O4 — CID 11119557

IUPACethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H](C)[C@H]2CC[C@H](O)[C@@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-4-20-14(18)9-11-6-5-10(2)12-7-8-13(17)16(12,3)15(11)19/h10-13,17H,4-9H2,1-3H3/t10-,11-,12+,13-,16-/m0/s1
InChIKeyUTGGXVQFEPDQFS-DJUFWWRVSA-N
MW282.38 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate

ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate (PubChem CID 11119557) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
PubChem CID11119557
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@H](C)[C@H]2CC[C@H](O)[C@@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-4-20-14(18)9-11-6-5-10(2)12-7-8-13(17)16(12,3)15(11)19/h10-13,17H,4-9H2,1-3H3/t10-,11-,12+,13-,16-/m0/s1
InChIKeyUTGGXVQFEPDQFS-DJUFWWRVSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21723763
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
CID 54671717
Tetrahydrohelenalin
CID 16745539
(+/-) Methyl-11alpha,16-dihydroxy-16-methyl-9-oxoprostan-1-oate
CID 53675869
[(1S,3aR,5S,5aS,8S,8aS,9aR)-8a-(hydroxymethyl)-1,5-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate
CID 101630677
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 14996424
(1R,3aR,5R,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 44460854
(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 11780449
6a-Hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 72742677
[(1S,3aR,5S,5aS,8S,8aS,9aR)-8-hydroxy-1,5-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-8a-yl]methyl acetate
CID 101630868
(1S,3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 162850391
(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one
CID 134865546

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?
The IUPAC name of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate (CID 11119557) is ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate is CCOC(=O)C[C@@H]1CC[C@H](C)[C@H]2CC[C@H](O)[C@@]2(C)C1=O.
What is the InChIKey of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?
The InChIKey is UTGGXVQFEPDQFS-DJUFWWRVSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-20-14(18)9-11-6-5-10(2)12-7-8-13(17)16(12,3)15(11)19/h10-13,17H,4-9H2,1-3H3/t10-,11-,12+,13-,16-/m0/s1.
What are the key properties of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?
ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate has a molecular weight of 282.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-hydroxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate is sourced from PubChem (CID 11119557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).