methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C23H26O4S2 — CID 14630144

IUPACmethyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H26O4S2/c1-23(2)26-17-14-18(28-15-10-6-4-7-11-15)19(22(24)25-3)21(20(17)27-23)29-16-12-8-5-9-13-16/h4-13,17-21H,14H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKeyYSSLIGAPWQTDGN-SXYSDOLCSA-N
MW430.59 g/mol
LogP5.02
Rot. Bonds5

About methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 14630144) has the molecular formula C23H26O4S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID14630144
Molecular FormulaC23H26O4S2
Molecular Weight430.59 g/mol
Exact Mass430.13
IUPAC Namemethyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C[C@@H]1Sc1ccccc1
InChIInChI=1S/C23H26O4S2/c1-23(2)26-17-14-18(28-15-10-6-4-7-11-15)19(22(24)25-3)21(20(17)27-23)29-16-12-8-5-9-13-16/h4-13,17-21H,14H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKeyYSSLIGAPWQTDGN-SXYSDOLCSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
methyl (8S,9S,10S,14R)-12,12-dimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8-carboxylate
CID 10108224
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406945
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
CID 154716871
[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 124827627
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 690974
(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol
CID 11249805
dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11726828
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 14630144) is methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@H]1[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YSSLIGAPWQTDGN-SXYSDOLCSA-N. The full InChI is InChI=1S/C23H26O4S2/c1-23(2)26-17-14-18(28-15-10-6-4-7-11-15)19(22(24)25-3)21(20(17)27-23)29-16-12-8-5-9-13-16/h4-13,17-21H,14H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14630144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).