(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine

C27H36O6S — CID 102592216

IUPAC(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](OCc3ccccc3)CS[C@H](COCc3ccccc3)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C27H36O6S/c1-26(28-3)27(2,29-4)33-25-23(32-26)15-22(18-30-16-20-11-7-5-8-12-20)34-19-24(25)31-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24-,25-,26-,27-/m0/s1
InChIKeyFTJNWKUABMOMSZ-OZCRVQINSA-N
MW488.65 g/mol
LogP4.80
Rot. Bonds9

About (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine

(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine (PubChem CID 102592216) has the molecular formula C27H36O6S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine.

Molecular Properties

Compound Name(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
PubChem CID102592216
Molecular FormulaC27H36O6S
Molecular Weight488.65 g/mol
Exact Mass488.22
IUPAC Name(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](OCc3ccccc3)CS[C@H](COCc3ccccc3)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C27H36O6S/c1-26(28-3)27(2,29-4)33-25-23(32-26)15-22(18-30-16-20-11-7-5-8-12-20)34-19-24(25)31-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24-,25-,26-,27-/m0/s1
InChIKeyFTJNWKUABMOMSZ-OZCRVQINSA-N
XLogP4.80
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine with MolForge

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Related Compounds

(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol
CID 71500285
2-(phenylmethoxymethyl)thiirane
CID 12015177
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 12987032
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391
methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 11353707
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide
CID 58747925
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine?
The IUPAC name of (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine (CID 102592216) is (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine.
What is the SMILES notation for (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine?
The canonical SMILES for (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine is CO[C@@]1(C)O[C@@H]2[C@@H](OCc3ccccc3)CS[C@H](COCc3ccccc3)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine?
The InChIKey is FTJNWKUABMOMSZ-OZCRVQINSA-N. The full InChI is InChI=1S/C27H36O6S/c1-26(28-3)27(2,29-4)33-25-23(32-26)15-22(18-30-16-20-11-7-5-8-12-20)34-19-24(25)31-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3/t22-,23+,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine?
(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine has a molecular weight of 488.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine is sourced from PubChem (CID 102592216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).