(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one

C10H16O4 — CID 122379684

IUPAC(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
SMILESCC1(C)COC(=O)[C@]12OCC[C@@]2(C)O
InChIInChI=1S/C10H16O4/c1-8(2)6-13-7(11)10(8)9(3,12)4-5-14-10/h12H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyLVKRGTZRSZDPCS-ZJUUUORDSA-N
MW200.23 g/mol
LogP0.48
Rot. Bonds

About (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one

(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one (PubChem CID 122379684) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
PubChem CID122379684
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
SMILESCC1(C)COC(=O)[C@]12OCC[C@@]2(C)O
InChIInChI=1S/C10H16O4/c1-8(2)6-13-7(11)10(8)9(3,12)4-5-14-10/h12H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyLVKRGTZRSZDPCS-ZJUUUORDSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14977611
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
(3R)-3,4,4-trimethyloxan-3-ol
CID 167089912
3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one
CID 67238185
N-(3-methyl-2-oxooxolan-3-yl)acetamide
CID 551291
[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
CID 10640733
(3R)-3-ethyl-3-hydroxyoxolan-2-one
CID 100940075
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
(3S)-3-ethyl-3-methyloxetan-2-one
CID 102402061
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
2,2-dihydroxyoxolan-3-one
CID 141279517

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one?
The IUPAC name of (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one (CID 122379684) is (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one is CC1(C)COC(=O)[C@]12OCC[C@@]2(C)O.
What is the InChIKey of (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one?
The InChIKey is LVKRGTZRSZDPCS-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(2)6-13-7(11)10(8)9(3,12)4-5-14-10/h12H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one?
(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one has a molecular weight of 200.23 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 122379684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).