(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one

C16H21BrO5 — CID 155929804

IUPAC(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
SMILESCC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C(O)C1C2(C)C)C35C
InChIInChI=1S/C16H21BrO5/c1-12(2)9-8(18)10-14(4)15(12,22-13(9,3)6-17)5-7-16(14,21-7)11(19)20-10/h7-10,18H,5-6H2,1-4H3/t7-,8?,9?,10?,13?,14?,15?,16+/m1/s1
InChIKeyQYWJNTSFZVJRAK-BQTOIMFCSA-N
MW373.24 g/mol
LogP1.40
Rot. Bonds1

About (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one

(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one (PubChem CID 155929804) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one.

Molecular Properties

Compound Name(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
PubChem CID155929804
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
SMILESCC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C(O)C1C2(C)C)C35C
InChIInChI=1S/C16H21BrO5/c1-12(2)9-8(18)10-14(4)15(12,22-13(9,3)6-17)5-7-16(14,21-7)11(19)20-10/h7-10,18H,5-6H2,1-4H3/t7-,8?,9?,10?,13?,14?,15?,16+/m1/s1
InChIKeyQYWJNTSFZVJRAK-BQTOIMFCSA-N
XLogP1.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one with MolForge

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Related Compounds

(3R,5S,11S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 162768868
(3R,5S,11S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one;(3S,12S,14R)-3-(bromomethyl)-3,5,16-trimethyl-2,7,10,13-tetraoxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecane-6,11-dione
CID 163733832
(3R,5S)-9-hydroxy-11,11,13,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one
CID 162768882
(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
CID 174010598
[(4R,10S)-10-(bromomethyl)-12-iodo-2,10,12-trimethyl-5-oxo-3,6,11-trioxatetracyclo[7.2.1.11,4.02,7]tridecan-8-yl] formate
CID 167094211
(1R,3R,5S,8S,9S,12R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 171378857
(1R,3S,5R,8R,9R,12S,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 50897672
(1R,3S,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 5360689
(1R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 23308427
(1R,3R,5S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 162941037
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one?
The IUPAC name of (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one (CID 155929804) is (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one.
What is the SMILES notation for (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one?
The canonical SMILES for (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one is CC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C(O)C1C2(C)C)C35C.
What is the InChIKey of (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one?
The InChIKey is QYWJNTSFZVJRAK-BQTOIMFCSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-12(2)9-8(18)10-14(4)15(12,22-13(9,3)6-17)5-7-16(14,21-7)11(19)20-10/h7-10,18H,5-6H2,1-4H3/t7-,8?,9?,10?,13?,14?,15?,16+/m1/s1.
What are the key properties of (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one?
(3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one has a molecular weight of 373.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-11-(bromomethyl)-9-hydroxy-11,13,14,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one is sourced from PubChem (CID 155929804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).