(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one

C16H23Br2NO3S — CID 10528301

IUPAC(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)CCCBr
InChIInChI=1S/C16H23Br2NO3S/c1-15(2)9-5-6-16(15)11(8-9)22-14(23)19(16)13(21)12(18)10(20)4-3-7-17/h9-12,20H,3-8H2,1-2H3/t9-,10+,11-,12-,16-/m1/s1
InChIKeyZCTWAROTIKTVOY-DNTKXJSJSA-N
MW469.24 g/mol
LogP3.38
Rot. Bonds5

About (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one

(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one (PubChem CID 10528301) has the molecular formula C16H23Br2NO3S and a molecular weight of 469.24 g/mol. Its IUPAC name is (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one.

Molecular Properties

Compound Name(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one
PubChem CID10528301
Molecular FormulaC16H23Br2NO3S
Molecular Weight469.24 g/mol
Exact Mass466.98
IUPAC Name(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one
SMILESCC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)CCCBr
InChIInChI=1S/C16H23Br2NO3S/c1-15(2)9-5-6-16(15)11(8-9)22-14(23)19(16)13(21)12(18)10(20)4-3-7-17/h9-12,20H,3-8H2,1-2H3/t9-,10+,11-,12-,16-/m1/s1
InChIKeyZCTWAROTIKTVOY-DNTKXJSJSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.24
LogP ≤ 53.38
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)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one?
The IUPAC name of (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one (CID 10528301) is (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one.
What is the SMILES notation for (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one?
The canonical SMILES for (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one is CC1(C)[C@@H]2CC[C@@]13[C@@H](C2)OC(=S)N3C(=O)[C@H](Br)[C@@H](O)CCCBr.
What is the InChIKey of (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one?
The InChIKey is ZCTWAROTIKTVOY-DNTKXJSJSA-N. The full InChI is InChI=1S/C16H23Br2NO3S/c1-15(2)9-5-6-16(15)11(8-9)22-14(23)19(16)13(21)12(18)10(20)4-3-7-17/h9-12,20H,3-8H2,1-2H3/t9-,10+,11-,12-,16-/m1/s1.
What are the key properties of (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one?
(2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one has a molecular weight of 469.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,6-dibromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxyhexan-1-one is sourced from PubChem (CID 10528301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).