(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one

C11H18O4 — CID 102396282

IUPAC(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCO[C@H]1CC[C@@]2(CC(=O)[C@@H](C)CO2)OC1
InChIInChI=1S/C11H18O4/c1-8-6-14-11(5-10(8)12)4-3-9(13-2)7-15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyWROQZPWJGYANIJ-QXEWZRGKSA-N
MW214.26 g/mol
LogP1.13
Rot. Bonds1

About (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one

(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one (PubChem CID 102396282) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID102396282
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCO[C@H]1CC[C@@]2(CC(=O)[C@@H](C)CO2)OC1
InChIInChI=1S/C11H18O4/c1-8-6-14-11(5-10(8)12)4-3-9(13-2)7-15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11-/m0/s1
InChIKeyWROQZPWJGYANIJ-QXEWZRGKSA-N
XLogP1.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2s,4As,13as)-2,3,3-trimethoxyoctahydro-2h-pyrano[2,3-c]oxacycloundecine-5,11(3h,6h)-dione
CID 129758403
(1R)-1-[(2S,4S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836424
(1R)-1-[(2S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836658
(1R)-1-hydroxy-1-[(2S,4R,8S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]propan-2-one
CID 134836730
(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836770
(1R)-1-[(2S,4R,6R,10R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836853
(1R)-1-[(2S,4R,6S,8R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836888
Ethyl 2-(2-methoxy-6-propan-2-yloxan-2-yl)acetate
CID 134998976
(2S,6R)-2-(methoxymethyl)-1,7-dioxaspiro[5.5]undecan-10-one
CID 102396286
1-[(3R,4R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 57712759
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683
1-[(3S,4R)-3-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 152914214

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The IUPAC name of (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one (CID 102396282) is (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one.
What is the SMILES notation for (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The canonical SMILES for (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one is CO[C@H]1CC[C@@]2(CC(=O)[C@@H](C)CO2)OC1.
What is the InChIKey of (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
The InChIKey is WROQZPWJGYANIJ-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H18O4/c1-8-6-14-11(5-10(8)12)4-3-9(13-2)7-15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11-/m0/s1.
What are the key properties of (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one?
(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one has a molecular weight of 214.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one is sourced from PubChem (CID 102396282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).