8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C

C15H20O4 — CID 25103558

IUPAC(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O
InChIInChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyAEWOONBLAKEKSC-LZRJYULZSA-N
MW264.32 g/mol
LogP0.50
Rot. Bonds

About 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C

8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C (PubChem CID 25103558) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C
PubChem CID25103558
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O
InChIInChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyAEWOONBLAKEKSC-LZRJYULZSA-N
XLogP0.50
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity455

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C 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

Cynaropicrin
CID 119093
(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 442256
Inuviscolide
CID 176489
Britannin
CID 14466541
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
2-Desoxy-4-epi-pulchellin
CID 10399864
Zaluzanin C
CID 72646
Cynaratriol
CID 14138149
Isoamberboin
CID 14589063
Saupirin
CID 181128
Zaluzanin D
CID 12445012
Aguerin B
CID 155102

Frequently Asked Questions

What is the IUPAC name of 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C?
The IUPAC name of 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C (CID 25103558) is (3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C?
The canonical SMILES for 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C is C[C@@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O.
What is the InChIKey of 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C?
The InChIKey is AEWOONBLAKEKSC-LZRJYULZSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1.
What are the key properties of 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C?
8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C has a molecular weight of 264.32 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8alpha-Hydroxy-11alpha,13-dihydrozaluzanin C is sourced from PubChem (CID 25103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).