(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

C15H22O6 — CID 100963906

IUPAC(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
SMILESC[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@@]12CC(=O)OC[C@@]3(C)[C@]4(C)O
InChIInChI=1S/C15H22O6/c1-8-4-9(16)15-11(2)7-20-10(17)5-13(8,15)6-14(19,21-15)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9+,11+,12+,13+,14+,15+/m1/s1
InChIKeyLNAKLMRMQNPPRW-CHYPQVGFSA-N
MW298.33 g/mol
LogP-0.06
Rot. Bonds

About (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

(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 (PubChem CID 100963906) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100963906
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(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
SMILESC[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@@]12CC(=O)OC[C@@]3(C)[C@]4(C)O
InChIInChI=1S/C15H22O6/c1-8-4-9(16)15-11(2)7-20-10(17)5-13(8,15)6-14(19,21-15)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9+,11+,12+,13+,14+,15+/m1/s1
InChIKeyLNAKLMRMQNPPRW-CHYPQVGFSA-N
XLogP-0.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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
5,6-dihydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130142453
trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
CID 118049120
(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,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
(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 163654734

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@@]12CC(=O)OC[C@@]3(C)[C@]4(C)O.
What is the InChIKey of (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?
The InChIKey is LNAKLMRMQNPPRW-CHYPQVGFSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-4-9(16)15-11(2)7-20-10(17)5-13(8,15)6-14(19,21-15)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9+,11+,12+,13+,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.33 g/mol, XLogP of -0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100963906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).