(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

C27H30N2O7S2 — CID 10918730

IUPAC(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILESCC1(C)OC[C@@H](C[C@]23C=CC(=O)C[C@H]2CCN(S(=O)(=O)c2ccccc2)C3=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N2O7S2/c1-26(2)29(38(34,35)24-11-7-4-8-12-24)21(19-36-26)18-27-15-13-22(30)17-20(27)14-16-28(25(27)31)37(32,33)23-9-5-3-6-10-23/h3-13,15,20-21H,14,16-19H2,1-2H3/t20-,21-,27-/m1/s1
InChIKeyQCSUQUFAPWEGIP-LGVUCKNBSA-N
MW558.68 g/mol
LogP2.96
Rot. Bonds6

About (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (PubChem CID 10918730) has the molecular formula C27H30N2O7S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
PubChem CID10918730
Molecular FormulaC27H30N2O7S2
Molecular Weight558.68 g/mol
Exact Mass558.15
IUPAC Name(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILESCC1(C)OC[C@@H](C[C@]23C=CC(=O)C[C@H]2CCN(S(=O)(=O)c2ccccc2)C3=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30N2O7S2/c1-26(2)29(38(34,35)24-11-7-4-8-12-24)21(19-36-26)18-27-15-13-22(30)17-20(27)14-16-28(25(27)31)37(32,33)23-9-5-3-6-10-23/h3-13,15,20-21H,14,16-19H2,1-2H3/t20-,21-,27-/m1/s1
InChIKeyQCSUQUFAPWEGIP-LGVUCKNBSA-N
XLogP2.96
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The IUPAC name of (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (CID 10918730) is (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.
What is the SMILES notation for (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The canonical SMILES for (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is CC1(C)OC[C@@H](C[C@]23C=CC(=O)C[C@H]2CCN(S(=O)(=O)c2ccccc2)C3=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The InChIKey is QCSUQUFAPWEGIP-LGVUCKNBSA-N. The full InChI is InChI=1S/C27H30N2O7S2/c1-26(2)29(38(34,35)24-11-7-4-8-12-24)21(19-36-26)18-27-15-13-22(30)17-20(27)14-16-28(25(27)31)37(32,33)23-9-5-3-6-10-23/h3-13,15,20-21H,14,16-19H2,1-2H3/t20-,21-,27-/m1/s1.
What are the key properties of (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
(4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione has a molecular weight of 558.68 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(benzenesulfonyl)-8a-[[(4R)-3-(benzenesulfonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is sourced from PubChem (CID 10918730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).