(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione

C11H14O5 — CID 131858720

IUPAC(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
SMILESC[C@@H]1OC(=O)[C@@]2([C@@H]1O)[C@@H](C)C=CC(=O)[C@@H]2O
InChIInChI=1S/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-6,8-9,13-14H,1-2H3/t5-,6-,8+,9-,11+/m0/s1
InChIKeyYIOIHYRGWULMRJ-SNYSTDSYSA-N
MW226.23 g/mol
LogP-0.59
Rot. Bonds

About (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione

(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione (PubChem CID 131858720) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione.

Molecular Properties

Compound Name(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
PubChem CID131858720
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
SMILESC[C@@H]1OC(=O)[C@@]2([C@@H]1O)[C@@H](C)C=CC(=O)[C@@H]2O
InChIInChI=1S/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-6,8-9,13-14H,1-2H3/t5-,6-,8+,9-,11+/m0/s1
InChIKeyYIOIHYRGWULMRJ-SNYSTDSYSA-N
XLogP-0.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione?
The IUPAC name of (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione (CID 131858720) is (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione.
What is the SMILES notation for (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione?
The canonical SMILES for (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione is C[C@@H]1OC(=O)[C@@]2([C@@H]1O)[C@@H](C)C=CC(=O)[C@@H]2O.
What is the InChIKey of (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione?
The InChIKey is YIOIHYRGWULMRJ-SNYSTDSYSA-N. The full InChI is InChI=1S/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-6,8-9,13-14H,1-2H3/t5-,6-,8+,9-,11+/m0/s1.
What are the key properties of (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione?
(3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione has a molecular weight of 226.23 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R,10S)-4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione is sourced from PubChem (CID 131858720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).