(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran

C24H30O2S2 — CID 101265138

IUPAC(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
SMILESCC1(C)O[C@H]2C[C@@H](Sc3ccccc3)C(C)(C)O[C@@H]2C[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H30O2S2/c1-23(2)21(27-17-11-7-5-8-12-17)15-20-19(25-23)16-22(24(3,4)26-20)28-18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,21-,22+
InChIKeyAMULZUUGFKODTH-COPRSSIGSA-N
MW414.64 g/mol
LogP6.44
Rot. Bonds4

About (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran

(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran (PubChem CID 101265138) has the molecular formula C24H30O2S2 and a molecular weight of 414.64 g/mol. Its IUPAC name is (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
PubChem CID101265138
Molecular FormulaC24H30O2S2
Molecular Weight414.64 g/mol
Exact Mass414.17
IUPAC Name(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
SMILESCC1(C)O[C@H]2C[C@@H](Sc3ccccc3)C(C)(C)O[C@@H]2C[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H30O2S2/c1-23(2)21(27-17-11-7-5-8-12-17)15-20-19(25-23)16-22(24(3,4)26-20)28-18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,21-,22+
InChIKeyAMULZUUGFKODTH-COPRSSIGSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran with MolForge

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Launch Full Analysis

Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
(3R,4aR,7R,8aR)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 11258503
(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane
CID 10501947
(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 57006585
(1R,6Z,13R,15S,16R,17S)-16,17-dimethoxy-15-phenylsulfanyl-14-oxabicyclo[11.4.0]heptadec-6-ene
CID 70904891
2-(3,4-dihydro-2H-thiochromen-2-yloxy)-3,4-dihydro-2H-thiochromene
CID 141103662
2,2,6,6-Tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 5252094
[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
CID 11163000
(3R,5R)-5-[(2R,4R)-5,5-dimethyl-4-phenylsulfanyloxolan-2-yl]-2,2-dimethyl-3-phenylsulfanyloxolane
CID 11407334
[(3R,5R)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
CID 12013335
[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate
CID 12014030
[(2S,3R,5S)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate
CID 12014032

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran?
The IUPAC name of (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran (CID 101265138) is (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran.
What is the SMILES notation for (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran?
The canonical SMILES for (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran is CC1(C)O[C@H]2C[C@@H](Sc3ccccc3)C(C)(C)O[C@@H]2C[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran?
The InChIKey is AMULZUUGFKODTH-COPRSSIGSA-N. The full InChI is InChI=1S/C24H30O2S2/c1-23(2)21(27-17-11-7-5-8-12-17)15-20-19(25-23)16-22(24(3,4)26-20)28-18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20+,21-,22+.
What are the key properties of (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran?
(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran has a molecular weight of 414.64 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran is sourced from PubChem (CID 101265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).