(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

C15H22O5 — CID 162861618

IUPAC(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILESC[C@@H]1[C@@]2(O)C[C@@]34CC(=O)OC[C@@]1(C)[C@]3(O2)[C@H](O)C[C@@H]4C
InChIInChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m0/s1
InChIKeyRTLVPDMQZGDKSX-QGVGAQFYSA-N
MW282.34 g/mol
LogP0.82
Rot. Bonds

About (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one (PubChem CID 162861618) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one.

Molecular Properties

Compound Name(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID162861618
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILESC[C@@H]1[C@@]2(O)C[C@@]34CC(=O)OC[C@@]1(C)[C@]3(O2)[C@H](O)C[C@@H]4C
InChIInChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m0/s1
InChIKeyRTLVPDMQZGDKSX-QGVGAQFYSA-N
XLogP0.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one with MolForge

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Related Compounds

(1R,6S,7S,8S,10R,11S,13R)-7,8,11-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
CID 100963906
(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 177397625
(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11109292
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 15974475
(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11174466
[(1R,2R,4S,5R,6R,7R,8R)-4,5,7-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 102166404
(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
CID 163106541
(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate
CID 162861649
(1S,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309992

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The IUPAC name of (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one (CID 162861618) is (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one.
What is the SMILES notation for (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The canonical SMILES for (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one is C[C@@H]1[C@@]2(O)C[C@@]34CC(=O)OC[C@@]1(C)[C@]3(O2)[C@H](O)C[C@@H]4C.
What is the InChIKey of (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The InChIKey is RTLVPDMQZGDKSX-QGVGAQFYSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-10(16)15-12(3)7-19-11(17)5-13(8,15)6-14(18,20-15)9(12)2/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,14+,15+/m0/s1.
What are the key properties of (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one has a molecular weight of 282.34 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one is sourced from PubChem (CID 162861618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).