Isolipidiol

C15H22O4 — CID 14589530

IUPAC(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@H](CC2=C)O)O
InChIInChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyLWHRXFOPIDTJSG-PFKAGXPPSA-N
MW266.33 g/mol
LogP1.20
Rot. Bonds

About Isolipidiol

Isolipidiol (PubChem CID 14589530) has the molecular formula C15H22O4 and a molecular weight of 266.33 g/mol. Its IUPAC name is (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound NameIsolipidiol
PubChem CID14589530
Molecular FormulaC15H22O4
Molecular Weight266.33 g/mol
Exact Mass266.15
IUPAC Name(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@H](CC2=C)O)O
InChIInChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyLWHRXFOPIDTJSG-PFKAGXPPSA-N
XLogP1.20
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity418

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
Aguerin B
CID 155102
cynarashcoloside A
CID 44144276

Frequently Asked Questions

What is the IUPAC name of Isolipidiol?
The IUPAC name of Isolipidiol (CID 14589530) is (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for Isolipidiol?
The canonical SMILES for Isolipidiol is C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@H](CC2=C)O)O.
What is the InChIKey of Isolipidiol?
The InChIKey is LWHRXFOPIDTJSG-PFKAGXPPSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1.
What are the key properties of Isolipidiol?
Isolipidiol has a molecular weight of 266.33 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isolipidiol is sourced from PubChem (CID 14589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).