(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one

C13H18O4 — CID 134860623

IUPAC(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H]([C@H]2COC3(CCCCC3)O2)O1
InChIInChI=1S/C13H18O4/c14-12-6-4-5-10(16-12)11-9-15-13(17-11)7-2-1-3-8-13/h4,6,10-11H,1-3,5,7-9H2/t10-,11+/m0/s1
InChIKeyXZGAPVRTYXTRFE-WDEREUQCSA-N
MW238.28 g/mol
LogP1.93
Rot. Bonds1

About (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one

(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one (PubChem CID 134860623) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one
PubChem CID134860623
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H]([C@H]2COC3(CCCCC3)O2)O1
InChIInChI=1S/C13H18O4/c14-12-6-4-5-10(16-12)11-9-15-13(17-11)7-2-1-3-8-13/h4,6,10-11H,1-3,5,7-9H2/t10-,11+/m0/s1
InChIKeyXZGAPVRTYXTRFE-WDEREUQCSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(S)-6-{[(S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2H-pyran-2-one
CID 90828668
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 11651490
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one (CID 134860623) is (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one is O=C1C=CC[C@@H]([C@H]2COC3(CCCCC3)O2)O1.
What is the InChIKey of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one?
The InChIKey is XZGAPVRTYXTRFE-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18O4/c14-12-6-4-5-10(16-12)11-9-15-13(17-11)7-2-1-3-8-13/h4,6,10-11H,1-3,5,7-9H2/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one?
(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one has a molecular weight of 238.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134860623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).