(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

C15H20O5 — CID 162768882

IUPAC(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
SMILESCC1C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(OC2(C)C)C35C
InChIInChI=1S/C15H20O5/c1-6-8-9(16)10-13(4)14(6,20-12(8,2)3)5-7-15(13,19-7)11(17)18-10/h6-10,16H,5H2,1-4H3/t6?,7-,8?,9?,10?,13?,14?,15+/m1/s1
InChIKeyCTMGVJBBFCLDAO-YZIJOLIUSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds

About (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

(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 (PubChem CID 162768882) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162768882
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(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
SMILESCC1C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(OC2(C)C)C35C
InChIInChI=1S/C15H20O5/c1-6-8-9(16)10-13(4)14(6,20-12(8,2)3)5-7-15(13,19-7)11(17)18-10/h6-10,16H,5H2,1-4H3/t6?,7-,8?,9?,10?,13?,14?,15+/m1/s1
InChIKeyCTMGVJBBFCLDAO-YZIJOLIUSA-N
XLogP0.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
1,10,11-trihydroxy-2,5,5,12-tetramethyl-8-oxatetracyclo[5.5.0.02,10.03,6]dodecan-9-one
CID 72983086
(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)-9-hydroxy-11,11,13,14-tetramethyl-4,7,12-trioxapentacyclo[6.4.1.11,10.03,5.05,13]tetradecan-6-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2C(O)C3OC(=O)[C@@]45O[C@@H]4CC1(OC2(C)C)C35C.
What is the InChIKey of (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?
The InChIKey is CTMGVJBBFCLDAO-YZIJOLIUSA-N. The full InChI is InChI=1S/C15H20O5/c1-6-8-9(16)10-13(4)14(6,20-12(8,2)3)5-7-15(13,19-7)11(17)18-10/h6-10,16H,5H2,1-4H3/t6?,7-,8?,9?,10?,13?,14?,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 280.32 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162768882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).