(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol

C16H30O3 — CID 155050823

IUPAC(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol
SMILESCC1(C)CCCCCC([C@H]2CC(O)C[C@@H](CO)O2)C1
InChIInChI=1S/C16H30O3/c1-16(2)7-5-3-4-6-12(10-16)15-9-13(18)8-14(11-17)19-15/h12-15,17-18H,3-11H2,1-2H3/t12?,13?,14-,15+/m0/s1
InChIKeyJGESPLVLRKJXDG-PFSRBDOWSA-N
MW270.41 g/mol
LogP2.88
Rot. Bonds2

About (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol

(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol (PubChem CID 155050823) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol
PubChem CID155050823
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol
SMILESCC1(C)CCCCCC([C@H]2CC(O)C[C@@H](CO)O2)C1
InChIInChI=1S/C16H30O3/c1-16(2)7-5-3-4-6-12(10-16)15-9-13(18)8-14(11-17)19-15/h12-15,17-18H,3-11H2,1-2H3/t12?,13?,14-,15+/m0/s1
InChIKeyJGESPLVLRKJXDG-PFSRBDOWSA-N
XLogP2.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol (CID 155050823) is (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol is CC1(C)CCCCCC([C@H]2CC(O)C[C@@H](CO)O2)C1.
What is the InChIKey of (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is JGESPLVLRKJXDG-PFSRBDOWSA-N. The full InChI is InChI=1S/C16H30O3/c1-16(2)7-5-3-4-6-12(10-16)15-9-13(18)8-14(11-17)19-15/h12-15,17-18H,3-11H2,1-2H3/t12?,13?,14-,15+/m0/s1.
What are the key properties of (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol?
(2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 270.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-(3,3-dimethylcyclooctyl)-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 155050823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).