methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate

C17H24O6 — CID 164574422

IUPACmethyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate
SMILESC=C1[C@H](O)CC2[C@](C)(C(O)O)C=CC(=O)[C@]2(C)[C@H]1CC(=O)OC
InChIInChI=1S/C17H24O6/c1-9-10(7-14(20)23-4)17(3)12(8-11(9)18)16(2,15(21)22)6-5-13(17)19/h5-6,10-12,15,18,21-22H,1,7-8H2,2-4H3/t10-,11+,12?,16+,17+/m0/s1
InChIKeyUKTYTBWGDVQAHX-XEYQQUIZSA-N
MW324.37 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate

methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate (PubChem CID 164574422) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate
PubChem CID164574422
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate
SMILESC=C1[C@H](O)CC2[C@](C)(C(O)O)C=CC(=O)[C@]2(C)[C@H]1CC(=O)OC
InChIInChI=1S/C17H24O6/c1-9-10(7-14(20)23-4)17(3)12(8-11(9)18)16(2,15(21)22)6-5-13(17)19/h5-6,10-12,15,18,21-22H,1,7-8H2,2-4H3/t10-,11+,12?,16+,17+/m0/s1
InChIKeyUKTYTBWGDVQAHX-XEYQQUIZSA-N
XLogP0.56
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate with MolForge

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Related Compounds

methyl (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163022787
methyl 2-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-methylidenecyclopentyl]acetate
CID 123612113
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
methyl 2-[2-(4-acetyl-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 162903640
methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate
CID 135025497
(1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid
CID 102142738
methyl 2-(3-ethenylidene-2,2-dimethylcyclopropyl)acetate
CID 15370782
methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate
CID 125474230
methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
CID 11666698
methyl 2-[(1S)-3-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 163184192
methyl 2-[(1R,2R,3R,5S)-2-fluoro-3,5-dihydroxycyclopentyl]acetate
CID 90274160
methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166874142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate (CID 164574422) is methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate is C=C1[C@H](O)CC2[C@](C)(C(O)O)C=CC(=O)[C@]2(C)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is UKTYTBWGDVQAHX-XEYQQUIZSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-10(7-14(20)23-4)17(3)12(8-11(9)18)16(2,15(21)22)6-5-13(17)19/h5-6,10-12,15,18,21-22H,1,7-8H2,2-4H3/t10-,11+,12?,16+,17+/m0/s1.
What are the key properties of methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate?
methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 324.37 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5R,8aR)-5-(dihydroxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-8-oxo-1,3,4,4a-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 164574422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).