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

C15H22O3 — CID 16723446

IUPAC(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
SMILESC[C@H]1[C@H]2[C@@H](CCC3=CC(=O)C[C@H](C)[C@]32C)O[C@@H]1O
InChIInChI=1S/C15H22O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,12-14,17H,4-6H2,1-3H3/t8-,9-,12+,13-,14-,15+/m0/s1
InChIKeyYSPNXMNAXPOMIB-HRZZGELUSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one (PubChem CID 16723446) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one.

Molecular Properties

Compound Name(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
PubChem CID16723446
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
SMILESC[C@H]1[C@H]2[C@@H](CCC3=CC(=O)C[C@H](C)[C@]32C)O[C@@H]1O
InChIInChI=1S/C15H22O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,12-14,17H,4-6H2,1-3H3/t8-,9-,12+,13-,14-,15+/m0/s1
InChIKeyYSPNXMNAXPOMIB-HRZZGELUSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 13895712
Isopetasol
CID 11746594
(3s,3As,5ar,6r,9as,9bs)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3h)-one
CID 482787
Petasol
CID 5275907
Armatin E
CID 11357545
Neopetasol
CID 155498
Lemnal-1(10)-Ene-2,12-Dione
CID 21585566
(4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 12311162
(3S,3aS,5aR,6S,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 13895714
(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
CID 101316747
(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
6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 12311161

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The IUPAC name of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one (CID 16723446) is (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one.
What is the SMILES notation for (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The canonical SMILES for (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one is C[C@H]1[C@H]2[C@@H](CCC3=CC(=O)C[C@H](C)[C@]32C)O[C@@H]1O.
What is the InChIKey of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The InChIKey is YSPNXMNAXPOMIB-HRZZGELUSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,12-14,17H,4-6H2,1-3H3/t8-,9-,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one is sourced from PubChem (CID 16723446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).