(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one

C19H22BrNO3S — CID 10905978

IUPAC(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H22BrNO3S/c1-18(2)12-8-9-19(18)13(10-12)24-17(25)21(19)16(23)14(20)15(22)11-6-4-3-5-7-11/h3-7,12-15,22H,8-10H2,1-2H3/t12-,13-,14-,15+,19-/m1/s1
InChIKeyROHARRVQVVKZIZ-DQQFRQOVSA-N
MW424.36 g/mol
LogP3.57
Rot. Bonds3

About (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one

(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one (PubChem CID 10905978) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
PubChem CID10905978
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC Name(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H22BrNO3S/c1-18(2)12-8-9-19(18)13(10-12)24-17(25)21(19)16(23)14(20)15(22)11-6-4-3-5-7-11/h3-7,12-15,22H,8-10H2,1-2H3/t12-,13-,14-,15+,19-/m1/s1
InChIKeyROHARRVQVVKZIZ-DQQFRQOVSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one?
The IUPAC name of (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one (CID 10905978) is (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one.
What is the SMILES notation for (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one?
The canonical SMILES for (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one is CC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one?
The InChIKey is ROHARRVQVVKZIZ-DQQFRQOVSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-18(2)12-8-9-19(18)13(10-12)24-17(25)21(19)16(23)14(20)15(22)11-6-4-3-5-7-11/h3-7,12-15,22H,8-10H2,1-2H3/t12-,13-,14-,15+,19-/m1/s1.
What are the key properties of (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one?
(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one has a molecular weight of 424.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one is sourced from PubChem (CID 10905978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).