(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one

C16H22O4 — CID 101357704

IUPAC(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
SMILESC=C1C[C@H]2C[C@@](C)(CCC3=CC(=O)O[C@@]32OC)[C@]1(C)O
InChIInChI=1S/C16H22O4/c1-10-7-12-9-14(2,15(10,3)18)6-5-11-8-13(17)20-16(11,12)19-4/h8,12,18H,1,5-7,9H2,2-4H3/t12-,14+,15+,16-/m0/s1
InChIKeyCSUAKCSONPLSER-XZDPQHSOSA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds1

About (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one

(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one (PubChem CID 101357704) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one.

Molecular Properties

Compound Name(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
PubChem CID101357704
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
SMILESC=C1C[C@H]2C[C@@](C)(CCC3=CC(=O)O[C@@]32OC)[C@]1(C)O
InChIInChI=1S/C16H22O4/c1-10-7-12-9-14(2,15(10,3)18)6-5-11-8-13(17)20-16(11,12)19-4/h8,12,18H,1,5-7,9H2,2-4H3/t12-,14+,15+,16-/m0/s1
InChIKeyCSUAKCSONPLSER-XZDPQHSOSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-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,9S,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
CID 11471448
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 163050743
(4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162869195
(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
CID 130949681
methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
5-(1,3-dioxolan-2-ylmethyl)-4-iodo-5-methylfuran-2-one
CID 72701368
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7a-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 101227252
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
CID 123715840
(3aR,10aR)-8-methyl-3,3a,4,5,6,6a,9,10-octahydrofuro[3,2-d]isoquinolin-2-one
CID 163950307
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 71616944

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one?
The IUPAC name of (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one (CID 101357704) is (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one.
What is the SMILES notation for (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one?
The canonical SMILES for (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one is C=C1C[C@H]2C[C@@](C)(CCC3=CC(=O)O[C@@]32OC)[C@]1(C)O.
What is the InChIKey of (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one?
The InChIKey is CSUAKCSONPLSER-XZDPQHSOSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-7-12-9-14(2,15(10,3)18)6-5-11-8-13(17)20-16(11,12)19-4/h8,12,18H,1,5-7,9H2,2-4H3/t12-,14+,15+,16-/m0/s1.
What are the key properties of (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one?
(1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one has a molecular weight of 278.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10R)-10-hydroxy-2-methoxy-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one is sourced from PubChem (CID 101357704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).