tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C17H26O4 — CID 15538967

IUPACtert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(O)C3O)C21
InChIInChI=1S/C17H26O4/c1-17(2,3)21-16(20)9-5-7-4-8(9)13-11-6-10(12(7)13)14(18)15(11)19/h7-15,18-19H,4-6H2,1-3H3
InChIKeyHHMWFJGEFJQEHQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 15538967) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID15538967
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(O)C3O)C21
InChIInChI=1S/C17H26O4/c1-17(2,3)21-16(20)9-5-7-4-8(9)13-11-6-10(12(7)13)14(18)15(11)19/h7-15,18-19H,4-6H2,1-3H3
InChIKeyHHMWFJGEFJQEHQ-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 15538967) is tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(O)C3O)C21.
What is the InChIKey of tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is HHMWFJGEFJQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-17(2,3)21-16(20)9-5-7-4-8(9)13-11-6-10(12(7)13)14(18)15(11)19/h7-15,18-19H,4-6H2,1-3H3.
What are the key properties of tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 15538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).