methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate

C14H20O4 — CID 14705659

IUPACmethyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1
InChIKeyROVPHHLNVRMBKA-IUPBHXKESA-N
MW252.31 g/mol
LogP1.62
Rot. Bonds1

About methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate

methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate (PubChem CID 14705659) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
PubChem CID14705659
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O
InChIInChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1
InChIKeyROVPHHLNVRMBKA-IUPBHXKESA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Alkhanin
CID 13944243
6alpha-Carissanol
CID 131751702
Acorusdiol
CID 85231214
methyl 2-[(1S,2S,4aR,5R)-1,5-dihydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate
CID 168297900
laevinols A
CID 5326392
(4aS,7S,8R),-8-hydroxy-1,4a-dimethyl-7-(prop-1-en-2-yl),-4,4a,5,6,7,8-hexahydronaphthalen-2(3H),-one
CID 57393410
(3S,3aS,5aR,6S,9bS)-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione
CID 13944244
(3S,3aS,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 13944246
2-[(2R,4aR,5R)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 137660743
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 101265856
Homopetasinic acid
CID 132837508
3-Acetyl-9, 7 (11)-dien-7alpha-hydroxy-8-oxoeremophilane
CID 139587747

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate (CID 14705659) is methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate is COC(=O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O.
What is the InChIKey of methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
The InChIKey is ROVPHHLNVRMBKA-IUPBHXKESA-N. The full InChI is InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1.
What are the key properties of methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate?
methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 14705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).