dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate

C21H28O8 — CID 100980076

IUPACdimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@]23C[C@@H]1[C@@](C)(COC(C)=O)[C@H]2CC[C@H]3C(=O)OC
InChIInChI=1S/C21H28O8/c1-11(22)28-10-20(3)15-9-21(14(19(25)27-5)6-7-16(20)21)17(29-12(2)23)8-13(15)18(24)26-4/h8,14-17H,6-7,9-10H2,1-5H3/t14-,15-,16+,17-,20+,21+/m0/s1
InChIKeyPDLQJJKMOWUVSV-VMUILHIYSA-N
MW408.45 g/mol
LogP1.81
Rot. Bonds5

About dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate

dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate (PubChem CID 100980076) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
PubChem CID100980076
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Namedimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@]23C[C@@H]1[C@@](C)(COC(C)=O)[C@H]2CC[C@H]3C(=O)OC
InChIInChI=1S/C21H28O8/c1-11(22)28-10-20(3)15-9-21(14(19(25)27-5)6-7-16(20)21)17(29-12(2)23)8-13(15)18(24)26-4/h8,14-17H,6-7,9-10H2,1-5H3/t14-,15-,16+,17-,20+,21+/m0/s1
InChIKeyPDLQJJKMOWUVSV-VMUILHIYSA-N
XLogP1.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate with MolForge

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Related Compounds

(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
CID 102248357
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255
methyl (3S,5R,8S,9R,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124911253
methyl (3R,5R,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571308
dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
CID 14611182
(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
CID 5216820
(1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
CID 102239795
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
(17-acetyl-11-acetyloxy-9-hydroxy-10-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl)methyl acetate
CID 537201
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339359

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate (CID 100980076) is dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@]23C[C@@H]1[C@@](C)(COC(C)=O)[C@H]2CC[C@H]3C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate?
The InChIKey is PDLQJJKMOWUVSV-VMUILHIYSA-N. The full InChI is InChI=1S/C21H28O8/c1-11(22)28-10-20(3)15-9-21(14(19(25)27-5)6-7-16(20)21)17(29-12(2)23)8-13(15)18(24)26-4/h8,14-17H,6-7,9-10H2,1-5H3/t14-,15-,16+,17-,20+,21+/m0/s1.
What are the key properties of dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate?
dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate is sourced from PubChem (CID 100980076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).