2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate

C23H40O4 — CID 10738577

IUPAC2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCC(CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C)CC(=O)OCC(O)CO
InChIInChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3/t16?,17-,18?,19-,23-/m0/s1
InChIKeyJTMLGRLVXYZNAO-PLOXPRSISA-N
MW380.57 g/mol
LogP4.49
Rot. Bonds8

About 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate

2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 10738577) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID10738577
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCC(CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C)CC(=O)OCC(O)CO
InChIInChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3/t16?,17-,18?,19-,23-/m0/s1
InChIKeyJTMLGRLVXYZNAO-PLOXPRSISA-N
XLogP4.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate 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

(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
CID 163125305
[(2S)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate
CID 163068302
2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11587586
[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23241292
sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23666091
2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
CID 72745053
methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163042968
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162884184
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 11109108
[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
CID 162850902

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 10738577) is 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate is CC(CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C)CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is JTMLGRLVXYZNAO-PLOXPRSISA-N. The full InChI is InChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3/t16?,17-,18?,19-,23-/m0/s1.
What are the key properties of 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate?
2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 380.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 10738577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).