(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol

C12H22O3 — CID 59483042

IUPAC(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC[C@@H]1O[C@]2(CO)[C@@H](O)[C@H]1C(C)(C)C2(C)C
InChIInChI=1S/C12H22O3/c1-7-8-9(14)12(6-13,15-7)11(4,5)10(8,2)3/h7-9,13-14H,6H2,1-5H3/t7-,8-,9-,12+/m0/s1
InChIKeyKWVGHKPKWMCGHH-PHGLEFOZSA-N
MW214.30 g/mol
LogP1.18
Rot. Bonds1

About (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol

(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol (PubChem CID 59483042) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol
PubChem CID59483042
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC[C@@H]1O[C@]2(CO)[C@@H](O)[C@H]1C(C)(C)C2(C)C
InChIInChI=1S/C12H22O3/c1-7-8-9(14)12(6-13,15-7)11(4,5)10(8,2)3/h7-9,13-14H,6H2,1-5H3/t7-,8-,9-,12+/m0/s1
InChIKeyKWVGHKPKWMCGHH-PHGLEFOZSA-N
XLogP1.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol (CID 59483042) is (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol is C[C@@H]1O[C@]2(CO)[C@@H](O)[C@H]1C(C)(C)C2(C)C.
What is the InChIKey of (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is KWVGHKPKWMCGHH-PHGLEFOZSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-8-9(14)12(6-13,15-7)11(4,5)10(8,2)3/h7-9,13-14H,6H2,1-5H3/t7-,8-,9-,12+/m0/s1.
What are the key properties of (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol?
(1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 214.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-1-(hydroxymethyl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 59483042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).