[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate

C21H30O7 — CID 10938127

IUPAC[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILES[2H]C1([2H])C(=O)[C@@H]2[C@@H]3[C@H]([C@@H]1C)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3(C)C
InChIInChI=1S/C21H30O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h9,14-19H,8H2,1-7H3/t9-,14+,15-,16+,17-,18-,19-,21-/m1/s1/i8D2
InChIKeyKFBRWVYCPAZNML-ICVQTPMGSA-N
MW396.48 g/mol
LogP2.30
Rot. Bonds3

About [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate

[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate (PubChem CID 10938127) has the molecular formula C21H30O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate
PubChem CID10938127
Molecular FormulaC21H30O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILES[2H]C1([2H])C(=O)[C@@H]2[C@@H]3[C@H]([C@@H]1C)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3(C)C
InChIInChI=1S/C21H30O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h9,14-19H,8H2,1-7H3/t9-,14+,15-,16+,17-,18-,19-,21-/m1/s1/i8D2
InChIKeyKFBRWVYCPAZNML-ICVQTPMGSA-N
XLogP2.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate with MolForge

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Related Compounds

[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
CID 162873279
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
CID 163026177
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
CID 163057618
[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
CID 11100957
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
CID 131855065
[(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-11,15-diacetyloxy-4,22-dihydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
CID 71473811
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
CID 125114016
(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
CID 536452
(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate
CID 541297

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate?
The IUPAC name of [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate (CID 10938127) is [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate is [2H]C1([2H])C(=O)[C@@H]2[C@@H]3[C@H]([C@@H]1C)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3(C)C.
What is the InChIKey of [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate?
The InChIKey is KFBRWVYCPAZNML-ICVQTPMGSA-N. The full InChI is InChI=1S/C21H30O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h9,14-19H,8H2,1-7H3/t9-,14+,15-,16+,17-,18-,19-,21-/m1/s1/i8D2.
What are the key properties of [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate?
[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate has a molecular weight of 396.48 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate is sourced from PubChem (CID 10938127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).