(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

C16H18O5S — CID 11141815

IUPAC(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H18O5S/c1-16(2)20-11-10-8-18-15(17)14(13(19-10)12(11)21-16)22-9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13-,14?/m1/s1
InChIKeyKDGREBMOACRKBF-GNMOMJPPSA-N
MW322.38 g/mol
LogP1.99
Rot. Bonds2

About (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 11141815) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID11141815
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H18O5S/c1-16(2)20-11-10-8-18-15(17)14(13(19-10)12(11)21-16)22-9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13-,14?/m1/s1
InChIKeyKDGREBMOACRKBF-GNMOMJPPSA-N
XLogP1.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one with MolForge

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Related Compounds

[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 21970482
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
CID 167099152
Ethyl 10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 5231905
ethyl 3-phenylsulfanyl-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoate
CID 9981316
methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate
CID 10870981

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (CID 11141815) is (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)C(Sc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is KDGREBMOACRKBF-GNMOMJPPSA-N. The full InChI is InChI=1S/C16H18O5S/c1-16(2)20-11-10-8-18-15(17)14(13(19-10)12(11)21-16)22-9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 322.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 11141815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).