2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate

C23H38O5 — CID 72745053

IUPAC2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
SMILESCC1=C(CCC(C)CC(=O)OCC(O)CO)C2(C)CCCC(C)(C)C2CC1=O
InChIInChI=1S/C23H38O5/c1-15(11-21(27)28-14-17(25)13-24)7-8-18-16(2)19(26)12-20-22(3,4)9-6-10-23(18,20)5/h15,17,20,24-25H,6-14H2,1-5H3
InChIKeyDAERMAJVJZOUAC-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.81
Rot. Bonds8

About 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate

2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate (PubChem CID 72745053) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
PubChem CID72745053
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
SMILESCC1=C(CCC(C)CC(=O)OCC(O)CO)C2(C)CCCC(C)(C)C2CC1=O
InChIInChI=1S/C23H38O5/c1-15(11-21(27)28-14-17(25)13-24)7-8-18-16(2)19(26)12-20-22(3,4)9-6-10-23(18,20)5/h15,17,20,24-25H,6-14H2,1-5H3
InChIKeyDAERMAJVJZOUAC-UHFFFAOYSA-N
XLogP3.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 71460287
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
(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 11110018
(3S)-5-[(3R,4S,4aR,8aS)-4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 124810987
(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
CID 163125305
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate?
The IUPAC name of 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate (CID 72745053) is 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate?
The canonical SMILES for 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate is CC1=C(CCC(C)CC(=O)OCC(O)CO)C2(C)CCCC(C)(C)C2CC1=O.
What is the InChIKey of 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate?
The InChIKey is DAERMAJVJZOUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-15(11-21(27)28-14-17(25)13-24)7-8-18-16(2)19(26)12-20-22(3,4)9-6-10-23(18,20)5/h15,17,20,24-25H,6-14H2,1-5H3.
What are the key properties of 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate?
2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate has a molecular weight of 394.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate is sourced from PubChem (CID 72745053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).