dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate

C18H26O5 — CID 15316027

IUPACdimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C[C@H]1[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C18H26O5/c1-11-8-7-9-17(3,4)14(11)13-10-12(2)23-18(13,15(19)21-5)16(20)22-6/h8,10,13-14H,7,9H2,1-6H3/t13-,14-/m0/s1
InChIKeyVROWWGUJGCVQLF-KBPBESRZSA-N
MW322.40 g/mol
LogP3.00
Rot. Bonds3

About dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate

dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate (PubChem CID 15316027) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
PubChem CID15316027
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C[C@H]1[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C18H26O5/c1-11-8-7-9-17(3,4)14(11)13-10-12(2)23-18(13,15(19)21-5)16(20)22-6/h8,10,13-14H,7,9H2,1-6H3/t13-,14-/m0/s1
InChIKeyVROWWGUJGCVQLF-KBPBESRZSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 139584368
CID 139584368
dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate
CID 12012296
Dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate
CID 12012297
Methyl 3-ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate
CID 57696085
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-ene-1-carboxylate
CID 123754144
[2-[2-(3-Ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate
CID 123783381
Ethyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate
CID 139644125
Methyl 3-ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxirane-2-carboxylate;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one
CID 161834257
(2S)-2-[(1R,4S)-4-[2-(2,2-dimethylpropanoyloxy)-1,3-dimethoxy-1,3-dioxopropan-2-yl]cyclohex-2-en-1-yl]propanoic acid
CID 10500224
diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-hydroxypropanedioate
CID 11001402
dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11381679
Diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-hydroxypropanedioate
CID 12592094

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate (CID 15316027) is dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)OC(C)=C[C@H]1[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate?
The InChIKey is VROWWGUJGCVQLF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26O5/c1-11-8-7-9-17(3,4)14(11)13-10-12(2)23-18(13,15(19)21-5)16(20)22-6/h8,10,13-14H,7,9H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate?
dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate is sourced from PubChem (CID 15316027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).