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

C14H20O4 — CID 175672810

IUPAC(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C14H20O4/c1-10-7-11(17-13(15)8-10)12-9-16-14(18-12)5-3-2-4-6-14/h8,11-12H,2-7,9H2,1H3/t11-,12+/m0/s1
InChIKeySYVOSAIPPWIXOU-NWDGAFQWSA-N
MW252.31 g/mol
LogP2.32
Rot. Bonds1

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

(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 175672810) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID175672810
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C14H20O4/c1-10-7-11(17-13(15)8-10)12-9-16-14(18-12)5-3-2-4-6-14/h8,11-12H,2-7,9H2,1H3/t11-,12+/m0/s1
InChIKeySYVOSAIPPWIXOU-NWDGAFQWSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-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 2-(4,4-dimethoxycyclohexylidene)acetate
CID 11009711
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
Fluoro 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 143317445
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)-2-fluoroacetate
CID 163240178
5-(1,4-Dioxa-spiro[4.5]dec-8-ylidene)-2,2-dimethyl-[1,3]dioxane-4,6-dione
CID 12395980
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792
(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
(3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14104654
[(2R,3S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14104655
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one (CID 175672810) is (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@H]([C@H]2COC3(CCCCC3)O2)C1.
What is the InChIKey of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is SYVOSAIPPWIXOU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20O4/c1-10-7-11(17-13(15)8-10)12-9-16-14(18-12)5-3-2-4-6-14/h8,11-12H,2-7,9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 252.31 g/mol, XLogP of 2.32, 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]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 175672810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).