2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol

C21H36O5 — CID 85242228

IUPAC2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O)C3O)CCC2(C)CCC1
InChIInChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3
InChIKeyQKXSRJAHTPTJNG-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.92
Rot. Bonds3

About 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol

2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol (PubChem CID 85242228) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol
PubChem CID85242228
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O)C3O)CCC2(C)CCC1
InChIInChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3
InChIKeyQKXSRJAHTPTJNG-UHFFFAOYSA-N
XLogP2.92
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol 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

(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C
CID 85200143
(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10904843
Laxitextine A
CID 132519890
1-Methyl-1-((2R,4aR)-1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-naphthalenyl)ethyl 6-deoxy-alpha-L-mannopyranoside
CID 11132345
Virescenoside Q
CID 21672036
Sagittine B
CID 11647447
(2S,3R,4S,5R,6R)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 44584270
Striatoid A
CID 122177650
(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
CID 20979920
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol
CID 446841
(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol
CID 44583754

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol (CID 85242228) is 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol is CC1=C2CC(C(C)(C)OC3OC(C)C(O)C(O)C3O)CCC2(C)CCC1.
What is the InChIKey of 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The InChIKey is QKXSRJAHTPTJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3.
What are the key properties of 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol?
2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol has a molecular weight of 368.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 85242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).