(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole

C22H24O5S — CID 90672205

IUPAC(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@H]2c3cc4c(cc3C[C@H]3CSC[C@@H]32)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H24O5S/c1-23-19-6-13(7-20(24-2)22(19)25-3)21-15-8-18-17(26-11-27-18)5-12(15)4-14-9-28-10-16(14)21/h5-8,14,16,21H,4,9-11H2,1-3H3/t14-,16-,21-/m0/s1
InChIKeyCBRABOXRKNQHCU-HTZUNMPGSA-N
MW400.50 g/mol
LogP4.11
Rot. Bonds4

About (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole

(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole (PubChem CID 90672205) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole.

Molecular Properties

Compound Name(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
PubChem CID90672205
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@H]2c3cc4c(cc3C[C@H]3CSC[C@@H]32)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H24O5S/c1-23-19-6-13(7-20(24-2)22(19)25-3)21-15-8-18-17(26-11-27-18)5-12(15)4-14-9-28-10-16(14)21/h5-8,14,16,21H,4,9-11H2,1-3H3/t14-,16-,21-/m0/s1
InChIKeyCBRABOXRKNQHCU-HTZUNMPGSA-N
XLogP4.11
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole with MolForge

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Related Compounds

(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 154706886
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
CID 44575860
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole?
The IUPAC name of (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole (CID 90672205) is (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole.
What is the SMILES notation for (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole?
The canonical SMILES for (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole is COc1cc([C@H]2c3cc4c(cc3C[C@H]3CSC[C@@H]32)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole?
The InChIKey is CBRABOXRKNQHCU-HTZUNMPGSA-N. The full InChI is InChI=1S/C22H24O5S/c1-23-19-6-13(7-20(24-2)22(19)25-3)21-15-8-18-17(26-11-27-18)5-12(15)4-14-9-28-10-16(14)21/h5-8,14,16,21H,4,9-11H2,1-3H3/t14-,16-,21-/m0/s1.
What are the key properties of (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole?
(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole has a molecular weight of 400.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole is sourced from PubChem (CID 90672205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).