(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one

C12H20O2S2 — CID 12513955

IUPAC(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
SMILESC[C@@H]1CCC2(CCCCC(=O)O1)SCCS2
InChIInChI=1S/C12H20O2S2/c1-10-5-7-12(15-8-9-16-12)6-3-2-4-11(13)14-10/h10H,2-9H2,1H3/t10-/m1/s1
InChIKeyQOVIYZVZVRTLEF-SNVBAGLBSA-N
MW260.42 g/mol
LogP3.45
Rot. Bonds

About (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one

(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one (PubChem CID 12513955) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one.

Molecular Properties

Compound Name(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
PubChem CID12513955
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
SMILESC[C@@H]1CCC2(CCCCC(=O)O1)SCCS2
InChIInChI=1S/C12H20O2S2/c1-10-5-7-12(15-8-9-16-12)6-3-2-4-11(13)14-10/h10H,2-9H2,1H3/t10-/m1/s1
InChIKeyQOVIYZVZVRTLEF-SNVBAGLBSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2(3H)-Furanone, dihydro-5-(butylthio)-5-pentyl-
CID 3078223
17-Oxa-1,4-dithiaspiro[4.14]nonadecan-16-one
CID 15184416
Methyl 3-(2-pentyl-1,3-dithiolan-2-yl)propanoate
CID 15727569
Methyl 11-(1,3-dithiolan-2-yl)undecanoate
CID 85858297
2-[2-(6-Hydroxyheptyl)-1,3-dithiolan-2-yl]acetic acid
CID 85917658
2-(4-Methoxycarbonylbutyl)tetrahydrothiophene
CID 129787666
ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
CID 134937719
Ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
CID 134979595
methyl 4-[(2R)-thiolan-2-yl]butanoate
CID 162403110
propan-2-yl 2-[(2S,6S)-6-methylthian-2-yl]acetate
CID 10680260
9,10-Di(methylthio) octa-decanolide
CID 91721374
Ethyl 6-acetylsulfanyl-8-methylsulfanyloctanoate
CID 13688106

Frequently Asked Questions

What is the IUPAC name of (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one?
The IUPAC name of (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one (CID 12513955) is (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one.
What is the SMILES notation for (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one?
The canonical SMILES for (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one is C[C@@H]1CCC2(CCCCC(=O)O1)SCCS2.
What is the InChIKey of (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one?
The InChIKey is QOVIYZVZVRTLEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-10-5-7-12(15-8-9-16-12)6-3-2-4-11(13)14-10/h10H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one?
(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one has a molecular weight of 260.42 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one is sourced from PubChem (CID 12513955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).