propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

C28H46O4 — CID 126758261

IUPACpropan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C21)C(C(C)(C)C)C3C(C)(C)C
InChIInChI=1S/C28H46O4/c1-14(2)31-22(30)13-21(32-15(3)29)17-10-16-11-18(17)24-20-12-19(23(16)24)25(27(4,5)6)26(20)28(7,8)9/h14,16-21,23-26H,10-13H2,1-9H3
InChIKeyGMRLDRSWWYNFMD-UHFFFAOYSA-N
MW446.67 g/mol
LogP6.12
Rot. Bonds5

About propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (PubChem CID 126758261) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
PubChem CID126758261
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namepropan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C21)C(C(C)(C)C)C3C(C)(C)C
InChIInChI=1S/C28H46O4/c1-14(2)31-22(30)13-21(32-15(3)29)17-10-16-11-18(17)24-20-12-19(23(16)24)25(27(4,5)6)26(20)28(7,8)9/h14,16-21,23-26H,10-13H2,1-9H3
InChIKeyGMRLDRSWWYNFMD-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The IUPAC name of propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (CID 126758261) is propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.
What is the SMILES notation for propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The canonical SMILES for propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is CC(=O)OC(CC(=O)OC(C)C)C1CC2CC1C1C3CC(C21)C(C(C)(C)C)C3C(C)(C)C.
What is the InChIKey of propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The InChIKey is GMRLDRSWWYNFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-14(2)31-22(30)13-21(32-15(3)29)17-10-16-11-18(17)24-20-12-19(23(16)24)25(27(4,5)6)26(20)28(7,8)9/h14,16-21,23-26H,10-13H2,1-9H3.
What are the key properties of propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate has a molecular weight of 446.67 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is sourced from PubChem (CID 126758261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).