methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

C18H26O7 — CID 102239128

IUPACmethyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C(OCCO)=CC(=O)C[C@@H]12
InChIInChI=1S/C18H26O7/c1-11(20)25-14-5-6-17(2)13(18(14,3)16(22)23-4)9-12(21)10-15(17)24-8-7-19/h10,13-14,19H,5-9H2,1-4H3/t13-,14+,17+,18-/m1/s1
InChIKeyLKCKSSILTBOISL-IDCJVQTKSA-N
MW354.40 g/mol
LogP1.38
Rot. Bonds5

About methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 102239128) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID102239128
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C(OCCO)=CC(=O)C[C@@H]12
InChIInChI=1S/C18H26O7/c1-11(20)25-14-5-6-17(2)13(18(14,3)16(22)23-4)9-12(21)10-15(17)24-8-7-19/h10,13-14,19H,5-9H2,1-4H3/t13-,14+,17+,18-/m1/s1
InChIKeyLKCKSSILTBOISL-IDCJVQTKSA-N
XLogP1.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 10811213
methyl 2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163028667
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E)-6-methyl-7-oxohepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 10576327
methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162897016
methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
CID 75028140
methyl (3E,3aS,5aR,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5Z,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 162862179
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
ethyl (1R,2S,4aR,5S,8aR)-2-acetyloxy-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11372420
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57072238

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 102239128) is methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C(OCCO)=CC(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is LKCKSSILTBOISL-IDCJVQTKSA-N. The full InChI is InChI=1S/C18H26O7/c1-11(20)25-14-5-6-17(2)13(18(14,3)16(22)23-4)9-12(21)10-15(17)24-8-7-19/h10,13-14,19H,5-9H2,1-4H3/t13-,14+,17+,18-/m1/s1.
What are the key properties of methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 102239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).