[(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

C18H28O6 — CID 135021783

IUPAC[(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
SMILESCO[C@@H]1[C@H](O)[C@@H]2[C@H]3O[C@]4([C@H](OC(C)=O)C[C@](C)(O)[C@H]13)[C@H]2CC4(C)C
InChIInChI=1S/C18H28O6/c1-8(19)23-10-7-17(4,21)12-14-11(13(20)15(12)22-5)9-6-16(2,3)18(9,10)24-14/h9-15,20-21H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14+,15-,17-,18-/m0/s1
InChIKeyHVSFSKJYOSGVCJ-MLZJOIJKSA-N
MW340.42 g/mol
LogP0.88
Rot. Bonds2

About [(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

[(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 (PubChem CID 135021783) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135021783
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(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
SMILESCO[C@@H]1[C@H](O)[C@@H]2[C@H]3O[C@]4([C@H](OC(C)=O)C[C@](C)(O)[C@H]13)[C@H]2CC4(C)C
InChIInChI=1S/C18H28O6/c1-8(19)23-10-7-17(4,21)12-14-11(13(20)15(12)22-5)9-6-16(2,3)18(9,10)24-14/h9-15,20-21H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14+,15-,17-,18-/m0/s1
InChIKeyHVSFSKJYOSGVCJ-MLZJOIJKSA-N
XLogP0.88
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
[(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
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@H](O)[C@@H]2[C@H]3O[C@]4([C@H](OC(C)=O)C[C@](C)(O)[C@H]13)[C@H]2CC4(C)C.
What is the InChIKey of [(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?
The InChIKey is HVSFSKJYOSGVCJ-MLZJOIJKSA-N. The full InChI is InChI=1S/C18H28O6/c1-8(19)23-10-7-17(4,21)12-14-11(13(20)15(12)22-5)9-6-16(2,3)18(9,10)24-14/h9-15,20-21H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,14+,15-,17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 340.42 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135021783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).