1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one

C23H27NO6S — CID 18656738

IUPAC1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccccc1)[C@H](N1CCCCC1=O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C23H27NO6S/c1-23(2)22(26)21(24-12-8-7-11-20(24)25)16-13-19(18(29-3)14-17(16)30-23)31(27,28)15-9-5-4-6-10-15/h4-6,9-10,13-14,21-22,26H,7-8,11-12H2,1-3H3/t21-,22+/m0/s1
InChIKeyIFYDRQHZGZLABO-FCHUYYIVSA-N
MW445.54 g/mol
LogP3.11
Rot. Bonds4

About 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one

1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one (PubChem CID 18656738) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
PubChem CID18656738
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccccc1)[C@H](N1CCCCC1=O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C23H27NO6S/c1-23(2)22(26)21(24-12-8-7-11-20(24)25)16-13-19(18(29-3)14-17(16)30-23)31(27,28)15-9-5-4-6-10-15/h4-6,9-10,13-14,21-22,26H,7-8,11-12H2,1-3H3/t21-,22+/m0/s1
InChIKeyIFYDRQHZGZLABO-FCHUYYIVSA-N
XLogP3.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one (CID 18656738) is 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one is COc1cc2c(cc1S(=O)(=O)c1ccccc1)[C@H](N1CCCCC1=O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one?
The InChIKey is IFYDRQHZGZLABO-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-23(2)22(26)21(24-12-8-7-11-20(24)25)16-13-19(18(29-3)14-17(16)30-23)31(27,28)15-9-5-4-6-10-15/h4-6,9-10,13-14,21-22,26H,7-8,11-12H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one?
1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one has a molecular weight of 445.54 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 18656738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).