1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate

C24H40O3 — CID 163771828

IUPAC1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(OC(=O)C(CC(C)(C)C)C(C)C)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H40O3/c1-13(2)19(12-24(4,5)6)23(25)27-14(3)26-20-11-17-10-18(20)22-16-8-7-15(9-16)21(17)22/h13-22H,7-12H2,1-6H3
InChIKeyMHCKRMJMRRCNFJ-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.67
Rot. Bonds6

About 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate

1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 163771828) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID163771828
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(OC(=O)C(CC(C)(C)C)C(C)C)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C24H40O3/c1-13(2)19(12-24(4,5)6)23(25)27-14(3)26-20-11-17-10-18(20)22-16-8-7-15(9-16)21(17)22/h13-22H,7-12H2,1-6H3
InChIKeyMHCKRMJMRRCNFJ-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate (CID 163771828) is 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate is CC(OC(=O)C(CC(C)(C)C)C(C)C)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is MHCKRMJMRRCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-13(2)19(12-24(4,5)6)23(25)27-14(3)26-20-11-17-10-18(20)22-16-8-7-15(9-16)21(17)22/h13-22H,7-12H2,1-6H3.
What are the key properties of 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 376.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8S)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxy]ethyl 4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 163771828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).