[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate

C24H34O2 — CID 91134327

IUPAC[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
SMILESC[C@@]1(OC(=O)C23CC4CC(CC(C4)C2)C3)C[C@@H]2C[C@H]1[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C24H34O2/c1-23(12-18-8-19(23)21-17-3-2-16(7-17)20(18)21)26-22(25)24-9-13-4-14(10-24)6-15(5-13)11-24/h13-21H,2-12H2,1H3/t13?,14?,15?,16-,17+,18-,19-,20+,21-,23+,24?/m0/s1
InChIKeyCAIJVJQYIUSRMZ-BOEGUSFHSA-N
MW354.53 g/mol
LogP5.21
Rot. Bonds2

About [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate

[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate (PubChem CID 91134327) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
PubChem CID91134327
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
SMILESC[C@@]1(OC(=O)C23CC4CC(CC(C4)C2)C3)C[C@@H]2C[C@H]1[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C24H34O2/c1-23(12-18-8-19(23)21-17-3-2-16(7-17)20(18)21)26-22(25)24-9-13-4-14(10-24)6-15(5-13)11-24/h13-21H,2-12H2,1H3/t13?,14?,15?,16-,17+,18-,19-,20+,21-,23+,24?/m0/s1
InChIKeyCAIJVJQYIUSRMZ-BOEGUSFHSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate with MolForge

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Related Compounds

[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59060397
3-methyl-1-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)but-3-en-2-one
CID 163619518
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate?
The IUPAC name of [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate (CID 91134327) is [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate.
What is the SMILES notation for [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate?
The canonical SMILES for [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate is C[C@@]1(OC(=O)C23CC4CC(CC(C4)C2)C3)C[C@@H]2C[C@H]1[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate?
The InChIKey is CAIJVJQYIUSRMZ-BOEGUSFHSA-N. The full InChI is InChI=1S/C24H34O2/c1-23(12-18-8-19(23)21-17-3-2-16(7-17)20(18)21)26-22(25)24-9-13-4-14(10-24)6-15(5-13)11-24/h13-21H,2-12H2,1H3/t13?,14?,15?,16-,17+,18-,19-,20+,21-,23+,24?/m0/s1.
What are the key properties of [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate?
[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate is sourced from PubChem (CID 91134327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).