5-(1-adamantyl)adamantane-1,3-diol

C20H30O2 — CID 68810995

IUPAC5-(1-adamantyl)adamantane-1,3-diol
SMILESOC12CC3CC(O)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H30O2/c21-19-8-16-7-18(10-19,11-20(22,9-16)12-19)17-4-13-1-14(5-17)3-15(2-13)6-17/h13-16,21-22H,1-12H2
InChIKeyHBAZRXJZMLABLO-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.65
Rot. Bonds1

About 5-(1-adamantyl)adamantane-1,3-diol

5-(1-adamantyl)adamantane-1,3-diol (PubChem CID 68810995) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 5-(1-adamantyl)adamantane-1,3-diol.

Molecular Properties

Compound Name5-(1-adamantyl)adamantane-1,3-diol
PubChem CID68810995
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name5-(1-adamantyl)adamantane-1,3-diol
SMILESOC12CC3CC(O)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H30O2/c21-19-8-16-7-18(10-19,11-20(22,9-16)12-19)17-4-13-1-14(5-17)3-15(2-13)6-17/h13-16,21-22H,1-12H2
InChIKeyHBAZRXJZMLABLO-UHFFFAOYSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)adamantane-1,3-diol?
The IUPAC name of 5-(1-adamantyl)adamantane-1,3-diol (CID 68810995) is 5-(1-adamantyl)adamantane-1,3-diol.
What is the SMILES notation for 5-(1-adamantyl)adamantane-1,3-diol?
The canonical SMILES for 5-(1-adamantyl)adamantane-1,3-diol is OC12CC3CC(O)(C1)CC(C14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 5-(1-adamantyl)adamantane-1,3-diol?
The InChIKey is HBAZRXJZMLABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c21-19-8-16-7-18(10-19,11-20(22,9-16)12-19)17-4-13-1-14(5-17)3-15(2-13)6-17/h13-16,21-22H,1-12H2.
What are the key properties of 5-(1-adamantyl)adamantane-1,3-diol?
5-(1-adamantyl)adamantane-1,3-diol has a molecular weight of 302.46 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)adamantane-1,3-diol is sourced from PubChem (CID 68810995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).