(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol

C15H24O3 — CID 53248002

IUPAC(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O3/c1-9-8-18-15(17)5-4-11-7-12(16)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12-,13-,14-,15+/m1/s1
InChIKeyLNJWXCXGWBGZKN-GHUJQMIUSA-N
MW252.35 g/mol
LogP2.08
Rot. Bonds

About (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol

(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol (PubChem CID 53248002) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol.

Molecular Properties

Compound Name(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
PubChem CID53248002
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O3/c1-9-8-18-15(17)5-4-11-7-12(16)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12-,13-,14-,15+/m1/s1
InChIKeyLNJWXCXGWBGZKN-GHUJQMIUSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol with MolForge

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Related Compounds

[(3aS,5aS,6R,9aS,9bR,11aR)-9a,11a-dimethyl-1,2,3a,5,5a,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-6-yl]methanol
CID 156020080
Armatin C
CID 11161444
Armatin A
CID 11322726
Dendocarbin C
CID 10857966
Armatin D
CID 11184702
[(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol
CID 101461292
(3aS,5aR,6R,9aR,9bR,11aR)-9a,11a-dimethyl-1,2,3a,5,5a,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-6-ol
CID 156019212
(1S,2S,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 101860560
(1S,3aS,7S,9S,9aS,9bR)-3a,7-dihydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
CID 101860561
(1S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 21775095
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 72801104
1,9,9a-Trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol
CID 73310738

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The IUPAC name of (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol (CID 53248002) is (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol.
What is the SMILES notation for (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The canonical SMILES for (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol is C[C@@H]1CO[C@@]2(O)CCC3=C[C@H](O)C[C@H](C)[C@@]3(C)[C@@H]12.
What is the InChIKey of (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The InChIKey is LNJWXCXGWBGZKN-GHUJQMIUSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-8-18-15(17)5-4-11-7-12(16)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12-,13-,14-,15+/m1/s1.
What are the key properties of (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol has a molecular weight of 252.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol is sourced from PubChem (CID 53248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).