(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

C32H38Br2O11 — CID 163733832

IUPAC(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
SMILESCC1(C)C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(O[C@]2(C)CBr)C35C.CC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C4OC(=O)C2(C)C41)C35C
InChIInChI=1S/C16H17BrO6.C16H21BrO5/c1-12(5-17)8-7-9-14(3)15(23-12,13(8,2)10(18)20-7)4-6-16(14,22-6)11(19)21-9;1-12(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/h6-9H,4-5H2,1-3H3;7-10,18H,5-6H2,1-4H3/t6-,7?,8?,9?,12?,13?,14?,15?,16+;7-,8?,9?,10?,13-,14?,15?,16+/m11/s1
InChIKeyLBXIPTLCJAOLGQ-RMFZMKQBSA-N
MW758.45 g/mol
LogP2.34
Rot. Bonds2

About (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

(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 (PubChem CID 163733832) has the molecular formula C32H38Br2O11 and a molecular weight of 758.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163733832
Molecular FormulaC32H38Br2O11
Molecular Weight758.45 g/mol
Exact Mass756.08
IUPAC Name(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
SMILESCC1(C)C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(O[C@]2(C)CBr)C35C.CC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C4OC(=O)C2(C)C41)C35C
InChIInChI=1S/C16H17BrO6.C16H21BrO5/c1-12(5-17)8-7-9-14(3)15(23-12,13(8,2)10(18)20-7)4-6-16(14,22-6)11(19)21-9;1-12(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/h6-9H,4-5H2,1-3H3;7-10,18H,5-6H2,1-4H3/t6-,7?,8?,9?,12?,13?,14?,15?,16+;7-,8?,9?,10?,13-,14?,15?,16+/m11/s1
InChIKeyLBXIPTLCJAOLGQ-RMFZMKQBSA-N
XLogP2.34
TPSA142.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 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)-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
(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
(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
(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
(1R,3R,5S,8S,9R,12S,13R,14R)-14-(1,2-dihydroxypropan-2-yl)-1-hydroxy-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 177416700

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(O[C@]2(C)CBr)C35C.CC1(CBr)OC23C[C@H]4O[C@]45C(=O)OC(C4OC(=O)C2(C)C41)C35C.
What is the InChIKey of (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?
The InChIKey is LBXIPTLCJAOLGQ-RMFZMKQBSA-N. The full InChI is InChI=1S/C16H17BrO6.C16H21BrO5/c1-12(5-17)8-7-9-14(3)15(23-12,13(8,2)10(18)20-7)4-6-16(14,22-6)11(19)21-9;1-12(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/h6-9H,4-5H2,1-3H3;7-10,18H,5-6H2,1-4H3/t6-,7?,8?,9?,12?,13?,14?,15?,16+;7-,8?,9?,10?,13-,14?,15?,16+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 758.45 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163733832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).