(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one

C9H14O6 — CID 71197714

IUPAC(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
SMILESCC1(C)OC[C@@]2(OC[C@H](O)[C@H](O)C2=O)O1
InChIInChI=1S/C9H14O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-6,10-11H,3-4H2,1-2H3/t5-,6-,9+/m0/s1
InChIKeyRDTDFLCQMKPKBO-ATVXKPNKSA-N
MW218.20 g/mol
LogP-1.21
Rot. Bonds

About (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one

(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one (PubChem CID 71197714) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
PubChem CID71197714
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one
SMILESCC1(C)OC[C@@]2(OC[C@H](O)[C@H](O)C2=O)O1
InChIInChI=1S/C9H14O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-6,10-11H,3-4H2,1-2H3/t5-,6-,9+/m0/s1
InChIKeyRDTDFLCQMKPKBO-ATVXKPNKSA-N
XLogP-1.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The IUPAC name of (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one (CID 71197714) is (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The canonical SMILES for (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one is CC1(C)OC[C@@]2(OC[C@H](O)[C@H](O)C2=O)O1.
What is the InChIKey of (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
The InChIKey is RDTDFLCQMKPKBO-ATVXKPNKSA-N. The full InChI is InChI=1S/C9H14O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-6,10-11H,3-4H2,1-2H3/t5-,6-,9+/m0/s1.
What are the key properties of (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one?
(5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one has a molecular weight of 218.20 g/mol, XLogP of -1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8S)-7,8-dihydroxy-2,2-dimethyl-1,3,10-trioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 71197714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).