(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione

C12H16O5 — CID 127041680

IUPAC(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione
SMILESCC1=CC(=O)[C@]2(CC[C@@H](C)C(=O)O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O5/c1-6-3-4-12(17-11(6)16)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15H,3-4H2,1-2H3/t6-,9-,10-,12-/m1/s1
InChIKeyMMVVQWHXKIAXOJ-XYHAGOFUSA-N
MW240.25 g/mol
LogP-0.05
Rot. Bonds

About (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione

(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione (PubChem CID 127041680) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione.

Molecular Properties

Compound Name(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione
PubChem CID127041680
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione
SMILESCC1=CC(=O)[C@]2(CC[C@@H](C)C(=O)O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O5/c1-6-3-4-12(17-11(6)16)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15H,3-4H2,1-2H3/t6-,9-,10-,12-/m1/s1
InChIKeyMMVVQWHXKIAXOJ-XYHAGOFUSA-N
XLogP-0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione?
The IUPAC name of (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione (CID 127041680) is (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione.
What is the SMILES notation for (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione?
The canonical SMILES for (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione is CC1=CC(=O)[C@]2(CC[C@@H](C)C(=O)O2)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione?
The InChIKey is MMVVQWHXKIAXOJ-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-3-4-12(17-11(6)16)8(13)5-7(2)9(14)10(12)15/h5-6,9-10,14-15H,3-4H2,1-2H3/t6-,9-,10-,12-/m1/s1.
What are the key properties of (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione?
(3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione has a molecular weight of 240.25 g/mol, XLogP of -0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7R,8R)-7,8-dihydroxy-3,9-dimethyl-1-oxaspiro[5.5]undec-9-ene-2,11-dione is sourced from PubChem (CID 127041680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).