[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate

C17H26O5 — CID 78097917

IUPAC[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate
SMILESCC(=O)OCC(C)(O)C1CCC2(C)C(=C(C)C(=O)CC2O)C1
InChIInChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3
InChIKeyRSMPVABNCXYPQH-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.76
Rot. Bonds3

About [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate

[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate (PubChem CID 78097917) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate
PubChem CID78097917
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate
SMILESCC(=O)OCC(C)(O)C1CCC2(C)C(=C(C)C(=O)CC2O)C1
InChIInChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3
InChIKeyRSMPVABNCXYPQH-UHFFFAOYSA-N
XLogP1.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate with MolForge

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Related Compounds

(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5320341
(4R,4aR,7R)-7-[(2R)-1,2-dihydroxypropan-2-yl]-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 137634451
Dothideomycetone A
CID 66560297
(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione
CID 155532054
Arundinol C
CID 71524403
2-[(2'S,7S,8R,8aS)-2'-(hydroxymethyl)-4,4,7,8a-tetramethyl-6-oxospiro[1,2,3,7-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 102342409
methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 138966269
4-hydroxy-4-[2-(4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)ethyl]oxolan-2-one
CID 85241788
methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 162940849
methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 163037664
(4S)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043257
(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043258

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate?
The IUPAC name of [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate (CID 78097917) is [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate.
What is the SMILES notation for [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate?
The canonical SMILES for [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate is CC(=O)OCC(C)(O)C1CCC2(C)C(=C(C)C(=O)CC2O)C1.
What is the InChIKey of [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate?
The InChIKey is RSMPVABNCXYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3.
What are the key properties of [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate?
[2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate is sourced from PubChem (CID 78097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).