(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol

C9H16O3 — CID 163498543

IUPAC(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol
SMILESC[C@@H]1OC2(CC2O)C[C@H](C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-5-3-9(4-7(9)10)12-6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8+,9?/m0/s1
InChIKeyCSTWINWSSSADCQ-KGZTYDNRSA-N
MW172.22 g/mol
LogP0.30
Rot. Bonds

About (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol

(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol (PubChem CID 163498543) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol.

Molecular Properties

Compound Name(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol
PubChem CID163498543
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol
SMILESC[C@@H]1OC2(CC2O)C[C@H](C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-5-3-9(4-7(9)10)12-6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8+,9?/m0/s1
InChIKeyCSTWINWSSSADCQ-KGZTYDNRSA-N
XLogP0.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6R,7R,8R)-5-methyl-4-oxaspiro[2.5]octane-2,6,7,8-tetrol
CID 145429784
9-methyl-8-oxadispiro[2.1.25.33]decan-6-ol
CID 163678710
(3S,5S)-6-methyloxane-2,2,3,4,5-pentol
CID 129203156
(2S,3R)-2,4,6-trimethyloxan-3-ol
CID 142458613
2,3,7,8-tetramethyl-1,4-dioxaspiro[4.4]nonane
CID 20769602
(2S,4R,5R)-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxane-2,5-diol
CID 153198364
(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
CID 142953228
2,4-dimethyloxetane-2,3-diol
CID 142770026
(1S,5S,7R,9R)-8,9-dimethyl-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-ol
CID 134238067
(4R,5S)-2,4,5-trimethyl-1,3-dioxolan-2-ol
CID 163961181
(3S,5S)-2,2-bis(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 88976557
(2R,3S,4R,5S,6S)-2-ethoxy-6-methyl-2-sulfanyloxane-3,4,5-triol
CID 174689500

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol?
The IUPAC name of (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol (CID 163498543) is (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol.
What is the SMILES notation for (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol?
The canonical SMILES for (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol is C[C@@H]1OC2(CC2O)C[C@H](C)[C@H]1O.
What is the InChIKey of (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol?
The InChIKey is CSTWINWSSSADCQ-KGZTYDNRSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-3-9(4-7(9)10)12-6(2)8(5)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8+,9?/m0/s1.
What are the key properties of (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol?
(5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol has a molecular weight of 172.22 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-5,7-dimethyl-4-oxaspiro[2.5]octane-2,6-diol is sourced from PubChem (CID 163498543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).