dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

C27H40O8 — CID 134956942

IUPACdimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)CC[C@@H](OC(=O)C(C)(C)C)C(C)(COC(=O)C(C)(C)C)C2=CC1
InChIInChI=1S/C27H40O8/c1-24(2,3)22(30)34-15-27(8)17-12-11-16(20(28)32-9)19(21(29)33-10)26(17,7)14-13-18(27)35-23(31)25(4,5)6/h12,18H,11,13-15H2,1-10H3/t18-,26-,27?/m1/s1
InChIKeyJNWVHDSQLGOBPN-GLHWWCGNSA-N
MW492.61 g/mol
LogP4.31
Rot. Bonds5

About dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (PubChem CID 134956942) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
PubChem CID134956942
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Namedimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(C)CC[C@@H](OC(=O)C(C)(C)C)C(C)(COC(=O)C(C)(C)C)C2=CC1
InChIInChI=1S/C27H40O8/c1-24(2,3)22(30)34-15-27(8)17-12-11-16(20(28)32-9)19(21(29)33-10)26(17,7)14-13-18(27)35-23(31)25(4,5)6/h12,18H,11,13-15H2,1-10H3/t18-,26-,27?/m1/s1
InChIKeyJNWVHDSQLGOBPN-GLHWWCGNSA-N
XLogP4.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate with MolForge

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Related Compounds

[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e]isobenzofuran-7-yl] acetate
CID 15957671
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 21679043
[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 155522644
methyl (4aR,8aR)-7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 44419530
methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
CID 15479301
methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 73347718
methyl (1S,2R,4aS,5R,8aS)-2-acetyloxy-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 145982129
(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate
CID 14707736
methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 15215473
methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate
CID 51655415
[(1R,2S,4aR,8aR)-7-[(2R)-1-methoxy-1-oxopropan-2-yl]-1,8a-dimethyl-6-oxo-1,2,3,4,4a,5-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 101517805
[(2R,3R,4aR,5S)-4a,5-dimethyl-1-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162846031

Frequently Asked Questions

What is the IUPAC name of dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (CID 134956942) is dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(C)CC[C@@H](OC(=O)C(C)(C)C)C(C)(COC(=O)C(C)(C)C)C2=CC1.
What is the InChIKey of dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The InChIKey is JNWVHDSQLGOBPN-GLHWWCGNSA-N. The full InChI is InChI=1S/C27H40O8/c1-24(2,3)22(30)34-15-27(8)17-12-11-16(20(28)32-9)19(21(29)33-10)26(17,7)14-13-18(27)35-23(31)25(4,5)6/h12,18H,11,13-15H2,1-10H3/t18-,26-,27?/m1/s1.
What are the key properties of dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate has a molecular weight of 492.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6R,8aR)-6-(2,2-dimethylpropanoyloxy)-5-(2,2-dimethylpropanoyloxymethyl)-5,8a-dimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 134956942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).