(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C15H20O3 — CID 12041559

IUPAC(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C=C12
InChIInChI=1S/C15H20O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h6,9,13,16H,3-5,7-8H2,1-2H3/t9-,13+,15-/m1/s1
InChIKeyQBLRXHAPLQNELR-ZDBHGNHJSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

About (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 12041559) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID12041559
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C=C12
InChIInChI=1S/C15H20O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h6,9,13,16H,3-5,7-8H2,1-2H3/t9-,13+,15-/m1/s1
InChIKeyQBLRXHAPLQNELR-ZDBHGNHJSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

Helioscopinolide A
CID 10245246
Helioscopinolide B
CID 10335933
(4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 44575412
Sarcandralactone B
CID 44627499
ent-11alpha-Hydroxyabieta-8(14),13(15)-dien-16,12alpha-olide
CID 14635545
13-Hydroxy-3,8,7(11)-eudesmatrien-12,8-olide
CID 139589461
Tremutin F
CID 156011974
Solanapyrone J
CID 23625390
PF1092C
CID 10084054
(4aR,5R,6S,7S)-6,7-dihydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10879890
4-[(E)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 12068804
3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 16115034

Frequently Asked Questions

What is the IUPAC name of (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 12041559) is (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C=C12.
What is the InChIKey of (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is QBLRXHAPLQNELR-ZDBHGNHJSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h6,9,13,16H,3-5,7-8H2,1-2H3/t9-,13+,15-/m1/s1.
What are the key properties of (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
(5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 12041559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).