(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one

C16H18BrNO4 — CID 1248498

IUPAC(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@](O)([C@H]2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H18BrNO4/c1-15(2)7-13(19)11(8-22-15)16(21)10-6-9(17)4-5-12(10)18(3)14(16)20/h4-6,11,21H,7-8H2,1-3H3/t11-,16+/m0/s1
InChIKeyYBDROSYZDYYNLQ-MEDUHNTESA-N
MW368.23 g/mol
LogP2.00
Rot. Bonds1

About (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one

(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one (PubChem CID 1248498) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one
PubChem CID1248498
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@](O)([C@H]2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H18BrNO4/c1-15(2)7-13(19)11(8-22-15)16(21)10-6-9(17)4-5-12(10)18(3)14(16)20/h4-6,11,21H,7-8H2,1-3H3/t11-,16+/m0/s1
InChIKeyYBDROSYZDYYNLQ-MEDUHNTESA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one (CID 1248498) is (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one is CN1C(=O)[C@](O)([C@H]2COC(C)(C)CC2=O)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is YBDROSYZDYYNLQ-MEDUHNTESA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-15(2)7-13(19)11(8-22-15)16(21)10-6-9(17)4-5-12(10)18(3)14(16)20/h4-6,11,21H,7-8H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one?
(3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 368.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(3R)-6,6-dimethyl-4-oxooxan-3-yl]-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 1248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).