(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O4 — CID 162959301

IUPAC(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@]12O
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-11-10(6-15(8,14)18)9(2)13(17)19-11/h4,11-12,16,18H,5-7H2,1-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyJKEZXJRLOSZKNK-NEBZKDRISA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds

About (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 162959301) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID162959301
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@]12O
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-11-10(6-15(8,14)18)9(2)13(17)19-11/h4,11-12,16,18H,5-7H2,1-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyJKEZXJRLOSZKNK-NEBZKDRISA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163040427
(9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl) acetate
CID 163040426
5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(3aS,5R,5aR,8aR)-5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 10753082
6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
CID 73240820
7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 5316022
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616
[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
CID 10827360
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162933430

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 162959301) is (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@]12O.
What is the InChIKey of (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is JKEZXJRLOSZKNK-NEBZKDRISA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-11-10(6-15(8,14)18)9(2)13(17)19-11/h4,11-12,16,18H,5-7H2,1-3H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162959301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).