(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol

C9H16O3 — CID 130809034

IUPAC(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC1(C)OC(O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C9H16O3/c1-8(2)6-4-5-9(3,11-6)7(10)12-8/h6-7,10H,4-5H2,1-3H3/t6-,7?,9+/m0/s1
InChIKeyVWKDYOMEVAWEIO-JFOAVASISA-N
MW172.22 g/mol
LogP1.05
Rot. Bonds

About (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 130809034) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID130809034
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC1(C)OC(O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C9H16O3/c1-8(2)6-4-5-9(3,11-6)7(10)12-8/h6-7,10H,4-5H2,1-3H3/t6-,7?,9+/m0/s1
InChIKeyVWKDYOMEVAWEIO-JFOAVASISA-N
XLogP1.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
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(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
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CID 155728994
4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-ol
CID 5024745
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CID 173021460
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CID 11368493
4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol (CID 130809034) is (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol is CC1(C)OC(O)[C@@]2(C)CC[C@@H]1O2.
What is the InChIKey of (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is VWKDYOMEVAWEIO-JFOAVASISA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)6-4-5-9(3,11-6)7(10)12-8/h6-7,10H,4-5H2,1-3H3/t6-,7?,9+/m0/s1.
What are the key properties of (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 172.22 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 130809034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).