(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one

C15H22O5 — CID 101111337

IUPAC(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
SMILESC[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@]1(C)[C@@]2(C)CO[C@@]1(O)[C@@H]3O
InChIInChI=1S/C15H22O5/c1-8-4-5-14(18)11(2)7-20-15(19)10(17)13(8,14)6-9(16)12(11,15)3/h8,10,17-19H,4-7H2,1-3H3/t8-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyVYQVVSPAPSKYFT-PJYOXCPESA-N
MW282.34 g/mol
LogP0.21
Rot. Bonds

About (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one

(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one (PubChem CID 101111337) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
PubChem CID101111337
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
SMILESC[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@]1(C)[C@@]2(C)CO[C@@]1(O)[C@@H]3O
InChIInChI=1S/C15H22O5/c1-8-4-5-14(18)11(2)7-20-15(19)10(17)13(8,14)6-9(16)12(11,15)3/h8,10,17-19H,4-7H2,1-3H3/t8-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyVYQVVSPAPSKYFT-PJYOXCPESA-N
XLogP0.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] benzoate
CID 16729380
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
CID 101021290
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(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
methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
CID 132535726
4-hydroxy-1,4,12-trimethylspiro[4.7]dodecan-3-one
CID 71103192
[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate
CID 162643933
1-hydroxy-2,2,5-trimethylcyclopentane-1-carboxylic acid
CID 83905947
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
(1R,10R)-4-hydroxy-4,5,5,10-tetramethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
CID 166448826
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one?
The IUPAC name of (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one (CID 101111337) is (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one.
What is the SMILES notation for (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one?
The canonical SMILES for (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one is C[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@]1(C)[C@@]2(C)CO[C@@]1(O)[C@@H]3O.
What is the InChIKey of (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one?
The InChIKey is VYQVVSPAPSKYFT-PJYOXCPESA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-5-14(18)11(2)7-20-15(19)10(17)13(8,14)6-9(16)12(11,15)3/h8,10,17-19H,4-7H2,1-3H3/t8-,10-,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one?
(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one has a molecular weight of 282.34 g/mol, XLogP of 0.21, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one is sourced from PubChem (CID 101111337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).