dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate

C17H20O6 — CID 124895825

IUPACdimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H]3C4[C@H]3[C@H]1[C@@H]1[C@H]2C41COC(C)=O
InChIInChI=1S/C17H20O6/c1-5(18)23-4-17-12-6-7(12)9-11(16(20)22-3)10(15(19)21-2)8(6)13(17)14(9)17/h6-14H,4H2,1-3H3/t6-,7+,8-,9-,10+,11-,12?,13-,14+,17?/m1/s1
InChIKeySUWDWUSZOHOUOE-NBIPIFGTSA-N
MW320.34 g/mol
LogP0.50
Rot. Bonds4

About dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate

dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate (PubChem CID 124895825) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
PubChem CID124895825
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namedimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H]3C4[C@H]3[C@H]1[C@@H]1[C@H]2C41COC(C)=O
InChIInChI=1S/C17H20O6/c1-5(18)23-4-17-12-6-7(12)9-11(16(20)22-3)10(15(19)21-2)8(6)13(17)14(9)17/h6-14H,4H2,1-3H3/t6-,7+,8-,9-,10+,11-,12?,13-,14+,17?/m1/s1
InChIKeySUWDWUSZOHOUOE-NBIPIFGTSA-N
XLogP0.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,3R,6R,7R,8R,9R,10S)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 98555137
dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
(1-aminocyclopropyl)methyl acetate
CID 150213578
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
CID 14869188
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
CID 124788715
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate (CID 124895825) is dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@H]3C4[C@H]3[C@H]1[C@@H]1[C@H]2C41COC(C)=O.
What is the InChIKey of dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
The InChIKey is SUWDWUSZOHOUOE-NBIPIFGTSA-N. The full InChI is InChI=1S/C17H20O6/c1-5(18)23-4-17-12-6-7(12)9-11(16(20)22-3)10(15(19)21-2)8(6)13(17)14(9)17/h6-14H,4H2,1-3H3/t6-,7+,8-,9-,10+,11-,12?,13-,14+,17?/m1/s1.
What are the key properties of dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate?
dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,6S,7R,8S,9S,10R)-4-(acetyloxymethyl)pentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate is sourced from PubChem (CID 124895825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).