(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione

C15H20O5 — CID 101429183

IUPAC(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
SMILESCC1(C)CC2(C)CC(=O)O[C@H]3OC(=O)[C@@H]4[C@@H](O)C[C@@H]1[C@]342
InChIInChI=1S/C15H20O5/c1-13(2)6-14(3)5-9(17)19-12-15(14)8(13)4-7(16)10(15)11(18)20-12/h7-8,10,12,16H,4-6H2,1-3H3/t7-,8-,10-,12-,14?,15+/m0/s1
InChIKeyWCGQSACAGPUTQJ-PHKFCOFZSA-N
MW280.32 g/mol
LogP1.24
Rot. Bonds

About (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione

(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione (PubChem CID 101429183) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione.

Molecular Properties

Compound Name(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
PubChem CID101429183
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
SMILESCC1(C)CC2(C)CC(=O)O[C@H]3OC(=O)[C@@H]4[C@@H](O)C[C@@H]1[C@]342
InChIInChI=1S/C15H20O5/c1-13(2)6-14(3)5-9(17)19-12-15(14)8(13)4-7(16)10(15)11(18)20-12/h7-8,10,12,16H,4-6H2,1-3H3/t7-,8-,10-,12-,14?,15+/m0/s1
InChIKeyWCGQSACAGPUTQJ-PHKFCOFZSA-N
XLogP1.24
TPSA72.83 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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione with MolForge

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Related Compounds

(1R,8R,10R,11S,14S)-10-(hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 138965956
1-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 73172463
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
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CID 42621023
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142
(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
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(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
CID 46886736
(1S,2S,6R,9S)-9-methyl-2-phenyl-5,7-dioxatricyclo[4.2.1.03,9]nonan-4-one
CID 102330634
(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020

Frequently Asked Questions

What is the IUPAC name of (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione?
The IUPAC name of (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione (CID 101429183) is (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione.
What is the SMILES notation for (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione?
The canonical SMILES for (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione is CC1(C)CC2(C)CC(=O)O[C@H]3OC(=O)[C@@H]4[C@@H](O)C[C@@H]1[C@]342.
What is the InChIKey of (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione?
The InChIKey is WCGQSACAGPUTQJ-PHKFCOFZSA-N. The full InChI is InChI=1S/C15H20O5/c1-13(2)6-14(3)5-9(17)19-12-15(14)8(13)4-7(16)10(15)11(18)20-12/h7-8,10,12,16H,4-6H2,1-3H3/t7-,8-,10-,12-,14?,15+/m0/s1.
What are the key properties of (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione?
(1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione has a molecular weight of 280.32 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11S,13S,14S)-13-hydroxy-8,10,10-trimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione is sourced from PubChem (CID 101429183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).