(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C20H29NO5S3 — CID 101021658

IUPAC(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2CC2SCCCS2)cc1
InChIInChI=1S/C20H29NO5S3/c1-13-5-7-14(8-6-13)29(23,24)21-12-16(22)19-18(25-20(2,3)26-19)15(21)11-17-27-9-4-10-28-17/h5-8,15-19,22H,4,9-12H2,1-3H3/t15-,16-,18-,19-/m1/s1
InChIKeyOYWQEGPAIYEAPT-PSBWJHGTSA-N
MW459.66 g/mol
LogP2.84
Rot. Bonds4

About (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 101021658) has the molecular formula C20H29NO5S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID101021658
Molecular FormulaC20H29NO5S3
Molecular Weight459.66 g/mol
Exact Mass459.12
IUPAC Name(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2CC2SCCCS2)cc1
InChIInChI=1S/C20H29NO5S3/c1-13-5-7-14(8-6-13)29(23,24)21-12-16(22)19-18(25-20(2,3)26-19)15(21)11-17-27-9-4-10-28-17/h5-8,15-19,22H,4,9-12H2,1-3H3/t15-,16-,18-,19-/m1/s1
InChIKeyOYWQEGPAIYEAPT-PSBWJHGTSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Related Compounds

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CID 58866164
(2S)-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 852148
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866129
(3aS,4R,7R,7aR)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866156
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
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(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 101021658) is (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@H]2CC2SCCCS2)cc1.
What is the InChIKey of (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is OYWQEGPAIYEAPT-PSBWJHGTSA-N. The full InChI is InChI=1S/C20H29NO5S3/c1-13-5-7-14(8-6-13)29(23,24)21-12-16(22)19-18(25-20(2,3)26-19)15(21)11-17-27-9-4-10-28-17/h5-8,15-19,22H,4,9-12H2,1-3H3/t15-,16-,18-,19-/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 459.66 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 101021658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).