(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one

C11H18O5 — CID 25141254

IUPAC(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
SMILESC[C@@H]1CC[C@H](O)[C@@]2(CC(=O)[C@@H](O)[C@H](C)O2)O1
InChIInChI=1S/C11H18O5/c1-6-3-4-9(13)11(15-6)5-8(12)10(14)7(2)16-11/h6-7,9-10,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+,11+/m1/s1
InChIKeyLFNDZFYUCGBASZ-GAOFYXTMSA-N
MW230.26 g/mol
LogP-0.02
Rot. Bonds

About (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one

(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one (PubChem CID 25141254) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
PubChem CID25141254
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
SMILESC[C@@H]1CC[C@H](O)[C@@]2(CC(=O)[C@@H](O)[C@H](C)O2)O1
InChIInChI=1S/C11H18O5/c1-6-3-4-9(13)11(15-6)5-8(12)10(14)7(2)16-11/h6-7,9-10,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+,11+/m1/s1
InChIKeyLFNDZFYUCGBASZ-GAOFYXTMSA-N
XLogP-0.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one (CID 25141254) is (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one is C[C@@H]1CC[C@H](O)[C@@]2(CC(=O)[C@@H](O)[C@H](C)O2)O1.
What is the InChIKey of (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
The InChIKey is LFNDZFYUCGBASZ-GAOFYXTMSA-N. The full InChI is InChI=1S/C11H18O5/c1-6-3-4-9(13)11(15-6)5-8(12)10(14)7(2)16-11/h6-7,9-10,13-14H,3-5H2,1-2H3/t6-,7+,9+,10+,11+/m1/s1.
What are the key properties of (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one?
(2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one has a molecular weight of 230.26 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S,8R,11S)-3,11-dihydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 25141254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).