3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol

C16H34O18 — CID 174797376

IUPAC3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol
SMILESCC(C)(CCC(C)(C)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O
InChIInChI=1S/C16H34O18/c1-7(2,9(11(17,18)19,12(20,21)22)13(23,24)25)5-6-8(3,4)10(14(26,27)28,15(29,30)31)16(32,33)34/h17-34H,5-6H2,1-4H3
InChIKeyQNOVRMOHAGBBMH-UHFFFAOYSA-N
MW514.43 g/mol
LogP-8.42
Rot. Bonds11

About 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol

3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol (PubChem CID 174797376) has the molecular formula C16H34O18 and a molecular weight of 514.43 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol
PubChem CID174797376
Molecular FormulaC16H34O18
Molecular Weight514.43 g/mol
Exact Mass514.17
IUPAC Name3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol
SMILESCC(C)(CCC(C)(C)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O
InChIInChI=1S/C16H34O18/c1-7(2,9(11(17,18)19,12(20,21)22)13(23,24)25)5-6-8(3,4)10(14(26,27)28,15(29,30)31)16(32,33)34/h17-34H,5-6H2,1-4H3
InChIKeyQNOVRMOHAGBBMH-UHFFFAOYSA-N
XLogP-8.42
TPSA364.14 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 5-8.42
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol?
The IUPAC name of 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol (CID 174797376) is 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol.
What is the SMILES notation for 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol?
The canonical SMILES for 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol is CC(C)(CCC(C)(C)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O)C(C(O)(O)O)(C(O)(O)O)C(O)(O)O.
What is the InChIKey of 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol?
The InChIKey is QNOVRMOHAGBBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O18/c1-7(2,9(11(17,18)19,12(20,21)22)13(23,24)25)5-6-8(3,4)10(14(26,27)28,15(29,30)31)16(32,33)34/h17-34H,5-6H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol?
3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol has a molecular weight of 514.43 g/mol, XLogP of -8.42, 11 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-2,2,7,7-tetrakis(trihydroxymethyl)octane-1,1,1,8,8,8-hexol is sourced from PubChem (CID 174797376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).