(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one

C17H27BrO4 — CID 102432670

IUPAC(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)CC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-16(3)13(20-15)8-10-17(4)12(21-16)5-6-14(19)22-17/h11-13H,5-10H2,1-4H3/t11?,12-,13+,16-,17+/m0/s1
InChIKeyVNOJQVLFJGUNII-WNOJMDLFSA-N
MW375.30 g/mol
LogP3.74
Rot. Bonds

About (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one

(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one (PubChem CID 102432670) has the molecular formula C17H27BrO4 and a molecular weight of 375.30 g/mol. Its IUPAC name is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
PubChem CID102432670
Molecular FormulaC17H27BrO4
Molecular Weight375.30 g/mol
Exact Mass374.11
IUPAC Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)CC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-16(3)13(20-15)8-10-17(4)12(21-16)5-6-14(19)22-17/h11-13H,5-10H2,1-4H3/t11?,12-,13+,16-,17+/m0/s1
InChIKeyVNOJQVLFJGUNII-WNOJMDLFSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The IUPAC name of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one (CID 102432670) is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one.
What is the SMILES notation for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The canonical SMILES for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one is CC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)CC[C@@H]3O[C@@]2(C)CCC1Br.
What is the InChIKey of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The InChIKey is VNOJQVLFJGUNII-WNOJMDLFSA-N. The full InChI is InChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-16(3)13(20-15)8-10-17(4)12(21-16)5-6-14(19)22-17/h11-13H,5-10H2,1-4H3/t11?,12-,13+,16-,17+/m0/s1.
What are the key properties of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one has a molecular weight of 375.30 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one is sourced from PubChem (CID 102432670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).