methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate

C19H32O5 — CID 14355062

IUPACmethyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1C(C)(OC(C)=O)CCC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3
InChIKeyNJDMJEZWTMJXFZ-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate

methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate (PubChem CID 14355062) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate
PubChem CID14355062
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1C(C)(OC(C)=O)CCC2C(C)(C)C(O)CCC12C
InChIInChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3
InChIKeyNJDMJEZWTMJXFZ-UHFFFAOYSA-N
XLogP3.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate with MolForge

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Related Compounds

5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 177458657
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
ethyl 2-[(1S,2S,4aR,6S,8aS)-6-acetyloxy-2-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
CID 164671696
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
CID 90467674
ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
CID 100984730
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 163000717
methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
CID 14465593
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate?
The IUPAC name of methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate (CID 14355062) is methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate?
The canonical SMILES for methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate is COC(=O)CC1C(C)(OC(C)=O)CCC2C(C)(C)C(O)CCC12C.
What is the InChIKey of methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate?
The InChIKey is NJDMJEZWTMJXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3.
What are the key properties of methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate?
methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate has a molecular weight of 340.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate is sourced from PubChem (CID 14355062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).