1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate

C32H48O6 — CID 22889394

IUPAC1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC1CC2CC1C1C(O)C(O)CC21
InChIInChI=1S/C32H48O6/c1-5-32(4,30(36)38-23-11-17-9-21(23)27-19(17)13-22(33)28(27)34)14-31(2,3)29(35)37-24-12-18-10-20(24)26-16-7-6-15(8-16)25(18)26/h15-28,33-34H,5-14H2,1-4H3
InChIKeyONBXTNZXELFARK-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.74
Rot. Bonds7

About 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 22889394) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID22889394
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC1CC2CC1C1C(O)C(O)CC21
InChIInChI=1S/C32H48O6/c1-5-32(4,30(36)38-23-11-17-9-21(23)27-19(17)13-22(33)28(27)34)14-31(2,3)29(35)37-24-12-18-10-20(24)26-16-7-6-15(8-16)25(18)26/h15-28,33-34H,5-14H2,1-4H3
InChIKeyONBXTNZXELFARK-UHFFFAOYSA-N
XLogP4.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 22889394) is 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC1CC2CC1C1C(O)C(O)CC21.
What is the InChIKey of 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is ONBXTNZXELFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-5-32(4,30(36)38-23-11-17-9-21(23)27-19(17)13-22(33)28(27)34)14-31(2,3)29(35)37-24-12-18-10-20(24)26-16-7-6-15(8-16)25(18)26/h15-28,33-34H,5-14H2,1-4H3.
What are the key properties of 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 528.73 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4,5-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 22889394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).