methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate

C15H22O5 — CID 138966269

IUPACmethyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCC[C@H]1[C@@](O)(C(=O)OC)C(=O)C=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C15H22O5/c1-4-11-14(2)6-5-10(16)7-9(14)8-12(17)15(11,19)13(18)20-3/h8,10-11,16,19H,4-7H2,1-3H3/t10-,11+,14-,15-/m0/s1
InChIKeyPFQQOVJWFWHUFL-JLUCKKNBSA-N
MW282.34 g/mol
LogP0.98
Rot. Bonds2

About methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate

methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate (PubChem CID 138966269) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
PubChem CID138966269
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCC[C@H]1[C@@](O)(C(=O)OC)C(=O)C=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C15H22O5/c1-4-11-14(2)6-5-10(16)7-9(14)8-12(17)15(11,19)13(18)20-3/h8,10-11,16,19H,4-7H2,1-3H3/t10-,11+,14-,15-/m0/s1
InChIKeyPFQQOVJWFWHUFL-JLUCKKNBSA-N
XLogP0.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

Higginsianin E
CID 156020113
Xylarenone F
CID 76321673
Xylarenone G
CID 76321674
Higginsianin D
CID 156019153
4,4a,5,6,7-hexahydro-3-hydroxy-6-(1',2'-dihydroxy-1'-methylethyl)-4-methyl-2(3H)-naphthalenone
CID 100929372
2-[(2R,4aR,5S,6S)-5,6-dihydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 137646483
eujavanoic acid A
CID 11357201
Arundinol C
CID 71524403
3-(6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid
CID 72815153
[6-(1-Hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
CID 163034872
(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163195517
(3As,5s,8ar,9ar)-3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3ah-benzo[f]benzofuran-2-one
CID 474522

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of 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) is methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate is CC[C@H]1[C@@](O)(C(=O)OC)C(=O)C=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The InChIKey is PFQQOVJWFWHUFL-JLUCKKNBSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-11-14(2)6-5-10(16)7-9(14)8-12(17)15(11,19)13(18)20-3/h8,10-11,16,19H,4-7H2,1-3H3/t10-,11+,14-,15-/m0/s1.
What are the key properties of methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 138966269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).