3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol

C21H40O5 — CID 70853515

IUPAC3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol
SMILESCC1CC2(O)CC(OC(O)C(CO)(CC(C)(C)C)C(C)C)CC(O)(C1)C2
InChIInChI=1S/C21H40O5/c1-14(2)21(13-22,11-18(4,5)6)17(23)26-16-9-19(24)7-15(3)8-20(25,10-16)12-19/h14-17,22-25H,7-13H2,1-6H3
InChIKeyTXLPLTGQFOZHDC-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.84
Rot. Bonds6

About 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol

3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol (PubChem CID 70853515) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol.

Molecular Properties

Compound Name3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol
PubChem CID70853515
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol
SMILESCC1CC2(O)CC(OC(O)C(CO)(CC(C)(C)C)C(C)C)CC(O)(C1)C2
InChIInChI=1S/C21H40O5/c1-14(2)21(13-22,11-18(4,5)6)17(23)26-16-9-19(24)7-15(3)8-20(25,10-16)12-19/h14-17,22-25H,7-13H2,1-6H3
InChIKeyTXLPLTGQFOZHDC-UHFFFAOYSA-N
XLogP2.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol?
The IUPAC name of 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol (CID 70853515) is 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol.
What is the SMILES notation for 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol?
The canonical SMILES for 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol is CC1CC2(O)CC(OC(O)C(CO)(CC(C)(C)C)C(C)C)CC(O)(C1)C2.
What is the InChIKey of 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol?
The InChIKey is TXLPLTGQFOZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-14(2)21(13-22,11-18(4,5)6)17(23)26-16-9-19(24)7-15(3)8-20(25,10-16)12-19/h14-17,22-25H,7-13H2,1-6H3.
What are the key properties of 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol?
3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol has a molecular weight of 372.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(hydroxymethyl)-4,4-dimethyl-2-propan-2-ylpentoxy]-7-methylbicyclo[3.3.1]nonane-1,5-diol is sourced from PubChem (CID 70853515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).