[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate

C19H30O6 — CID 139203564

IUPAC[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
SMILESCO[C@H]1[C@H](OC)[C@@H]2[C@H]3O[C@@]4([C@@H](OC(C)=O)C[C@@]2(C)O)[C@H](CC4(C)C)[C@@H]13
InChIInChI=1S/C19H30O6/c1-9(20)24-11-8-18(4,21)13-14-12(15(22-5)16(13)23-6)10-7-17(2,3)19(10,11)25-14/h10-16,21H,7-8H2,1-6H3/t10-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1
InChIKeyYPKHGAOQVZNYQC-OSWXDGQOSA-N
MW354.44 g/mol
LogP1.53
Rot. Bonds3

About [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate

[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate (PubChem CID 139203564) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
PubChem CID139203564
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
SMILESCO[C@H]1[C@H](OC)[C@@H]2[C@H]3O[C@@]4([C@@H](OC(C)=O)C[C@@]2(C)O)[C@H](CC4(C)C)[C@@H]13
InChIInChI=1S/C19H30O6/c1-9(20)24-11-8-18(4,21)13-14-12(15(22-5)16(13)23-6)10-7-17(2,3)19(10,11)25-14/h10-16,21H,7-8H2,1-6H3/t10-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1
InChIKeyYPKHGAOQVZNYQC-OSWXDGQOSA-N
XLogP1.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate with MolForge

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Related Compounds

[(1R,4S,5R,6R,7S,8S,9S,11R,13R)-6,9-dihydroxy-7-methoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 135021783
[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate
CID 102595991
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
CID 172883498
[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10869484
[(3S,5S)-5-acetyloxy-4-methoxyoxan-3-yl] acetate
CID 100966636
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 10871879
methyl 2-methoxy-5,5-dimethyloxolane-3-carboxylate
CID 165353445
[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
CID 139051644
(5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
CID 162863416

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate?
The IUPAC name of [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate (CID 139203564) is [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate.
What is the SMILES notation for [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate?
The canonical SMILES for [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate is CO[C@H]1[C@H](OC)[C@@H]2[C@H]3O[C@@]4([C@@H](OC(C)=O)C[C@@]2(C)O)[C@H](CC4(C)C)[C@@H]13.
What is the InChIKey of [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate?
The InChIKey is YPKHGAOQVZNYQC-OSWXDGQOSA-N. The full InChI is InChI=1S/C19H30O6/c1-9(20)24-11-8-18(4,21)13-14-12(15(22-5)16(13)23-6)10-7-17(2,3)19(10,11)25-14/h10-16,21H,7-8H2,1-6H3/t10-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1.
What are the key properties of [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate?
[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate has a molecular weight of 354.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate is sourced from PubChem (CID 139203564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).