6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one

C20H28O4 — CID 23625390

IUPAC6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc([C@@]2(C)[C@H]3[C@H](C=C[C@H]2C)CCC[C@@H]3C)oc(=O)c1CO
InChIInChI=1S/C20H28O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-10,12-14,18,21H,5-7,11H2,1-4H3/t12-,13+,14-,18+,20-/m0/s1
InChIKeyPERPSPRSLXTSHY-WIHDJKEXSA-N
MW332.44 g/mol
LogP3.66
Rot. Bonds3

About 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one

6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 23625390) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID23625390
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc([C@@]2(C)[C@H]3[C@H](C=C[C@H]2C)CCC[C@@H]3C)oc(=O)c1CO
InChIInChI=1S/C20H28O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-10,12-14,18,21H,5-7,11H2,1-4H3/t12-,13+,14-,18+,20-/m0/s1
InChIKeyPERPSPRSLXTSHY-WIHDJKEXSA-N
XLogP3.66
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Shizukanolide H
CID 91885103
Solanapyrone A
CID 119326
Solanapyrone D
CID 184769
13-Hydroxy-3,8,7(11)-eudesmatrien-12,8-olide
CID 139589461
Solanapyrone M
CID 23625389
Macrophyllilactone E
CID 12041559
(4R,4aS,8aS)-4-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 86279670
Acremeremophilane F
CID 132520158
[(1S,9S,10R,12S,13S)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
CID 137656615
3-[(1Z,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one
CID 10022927
6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxo-2H-pyran-3-carbaldehyde
CID 10402651
3-(Hydroxymethyl)-4-methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2H-pyran-2-one
CID 11098743

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one (CID 23625390) is 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one is COc1cc([C@@]2(C)[C@H]3[C@H](C=C[C@H]2C)CCC[C@@H]3C)oc(=O)c1CO.
What is the InChIKey of 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is PERPSPRSLXTSHY-WIHDJKEXSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-10,12-14,18,21H,5-7,11H2,1-4H3/t12-,13+,14-,18+,20-/m0/s1.
What are the key properties of 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,4aS,8S,8aR)-1,2,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 23625390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).