methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate

C19H28O5 — CID 132575874

IUPACmethyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(COC(C)=O)C(=O)CC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C19H28O5/c1-12(20)24-11-13-14(9-17(22)23-5)19(4)8-6-7-18(2,3)16(19)10-15(13)21/h16H,6-11H2,1-5H3/t16?,19-/m1/s1
InChIKeyJXNFYEADKULCOT-LRTDYKAYSA-N
MW336.43 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate

methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate (PubChem CID 132575874) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
PubChem CID132575874
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(COC(C)=O)C(=O)CC2C(C)(C)CCC[C@]12C
InChIInChI=1S/C19H28O5/c1-12(20)24-11-13-14(9-17(22)23-5)19(4)8-6-7-18(2,3)16(19)10-15(13)21/h16H,6-11H2,1-5H3/t16?,19-/m1/s1
InChIKeyJXNFYEADKULCOT-LRTDYKAYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
12-Methyl-5-dehydroacetylhorminone
CID 467787
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
7-Acetylhorminone
CID 2751796
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
[(4aR,5S,10aR,11aS,11bS)-4,4,8,11b-tetramethyl-7,9-dioxo-1,2,3,4a,5,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
CID 162670659
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166627003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate (CID 132575874) is methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate is COC(=O)CC1=C(COC(C)=O)C(=O)CC2C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The InChIKey is JXNFYEADKULCOT-LRTDYKAYSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(20)24-11-13-14(9-17(22)23-5)19(4)8-6-7-18(2,3)16(19)10-15(13)21/h16H,6-11H2,1-5H3/t16?,19-/m1/s1.
What are the key properties of methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate has a molecular weight of 336.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8aS)-2-(acetyloxymethyl)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate is sourced from PubChem (CID 132575874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).