methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate

C27H40O14S2 — CID 145412104

IUPACmethyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate
SMILESCOC(=O)C1C2CC(C1C(=O)OC)C1C2CC2C3CC(C(C(=O)OC)C3C(=O)OC)C2C1OS(C)(=O)=O.COS(C)(=O)=O
InChIInChI=1S/C25H34O11S.C2H6O3S/c1-32-22(26)17-11-7-13(19(17)24(28)34-3)15-9(11)6-10-12-8-14(16(10)21(15)36-37(5,30)31)20(25(29)35-4)18(12)23(27)33-2;1-5-6(2,3)4/h9-21H,6-8H2,1-5H3;1-2H3
InChIKeyDDWHEENYMSUXCM-UHFFFAOYSA-N
MW652.74 g/mol
LogP0.25
Rot. Bonds7

About methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate

methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate (PubChem CID 145412104) has the molecular formula C27H40O14S2 and a molecular weight of 652.74 g/mol. Its IUPAC name is methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate.

Molecular Properties

Compound Namemethyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate
PubChem CID145412104
Molecular FormulaC27H40O14S2
Molecular Weight652.74 g/mol
Exact Mass652.19
IUPAC Namemethyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate
SMILESCOC(=O)C1C2CC(C1C(=O)OC)C1C2CC2C3CC(C(C(=O)OC)C3C(=O)OC)C2C1OS(C)(=O)=O.COS(C)(=O)=O
InChIInChI=1S/C25H34O11S.C2H6O3S/c1-32-22(26)17-11-7-13(19(17)24(28)34-3)15-9(11)6-10-12-8-14(16(10)21(15)36-37(5,30)31)20(25(29)35-4)18(12)23(27)33-2;1-5-6(2,3)4/h9-21H,6-8H2,1-5H3;1-2H3
InChIKeyDDWHEENYMSUXCM-UHFFFAOYSA-N
XLogP0.25
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
[(1S,2R,4R,5R,6R,7S,8R,10R)-10-methylsulfonyloxy-5-tetracyclo[5.2.1.02,6.04,8]decanyl] methanesulfonate
CID 125028693
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 (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
CID 58822152
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
CID 139997119

Frequently Asked Questions

What is the IUPAC name of methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate?
The IUPAC name of methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate (CID 145412104) is methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate.
What is the SMILES notation for methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate?
The canonical SMILES for methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate is COC(=O)C1C2CC(C1C(=O)OC)C1C2CC2C3CC(C(C(=O)OC)C3C(=O)OC)C2C1OS(C)(=O)=O.COS(C)(=O)=O.
What is the InChIKey of methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate?
The InChIKey is DDWHEENYMSUXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O11S.C2H6O3S/c1-32-22(26)17-11-7-13(19(17)24(28)34-3)15-9(11)6-10-12-8-14(16(10)21(15)36-37(5,30)31)20(25(29)35-4)18(12)23(27)33-2;1-5-6(2,3)4/h9-21H,6-8H2,1-5H3;1-2H3.
What are the key properties of methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate?
methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate has a molecular weight of 652.74 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl methanesulfonate;tetramethyl 3-methylsulfonyloxypentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-6,7,13,14-tetracarboxylate is sourced from PubChem (CID 145412104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).