(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol

C18H32O10 — CID 11004093

IUPAC(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@@H](O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H32O10/c1-15(21-5)17(3,23-7)27-13-11(25-15)9(19)10(20)12-14(13)28-18(4,24-8)16(2,22-6)26-12/h9-14,19-20H,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+/m1/s1
InChIKeyADZIMHYICYXEOU-LFVZYRDMSA-N
MW408.44 g/mol
LogP-0.26
Rot. Bonds4

About (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol

(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol (PubChem CID 11004093) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
PubChem CID11004093
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@@H](O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H32O10/c1-15(21-5)17(3,23-7)27-13-11(25-15)9(19)10(20)12-14(13)28-18(4,24-8)16(2,22-6)26-12/h9-14,19-20H,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+/m1/s1
InChIKeyADZIMHYICYXEOU-LFVZYRDMSA-N
XLogP-0.26
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol with MolForge

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Related Compounds

(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
CID 90902374
(2S,3S,4aR,5R,7S,8R,8aR)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10828595
[(1S,3R,5R,6R,8S,10R,12S,13S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] trifluoromethanesulfonate
CID 11827654
(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10707711
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
CID 132941367
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde
CID 91930488
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
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(2S,4R,5S)-2-methoxy-2,3,6-trimethyloxane-3,4,5-triol
CID 70800080

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol?
The IUPAC name of (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol (CID 11004093) is (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol.
What is the SMILES notation for (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol?
The canonical SMILES for (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol is CO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@@H](O)[C@H]2O[C@]1(C)OC.
What is the InChIKey of (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol?
The InChIKey is ADZIMHYICYXEOU-LFVZYRDMSA-N. The full InChI is InChI=1S/C18H32O10/c1-15(21-5)17(3,23-7)27-13-11(25-15)9(19)10(20)12-14(13)28-18(4,24-8)16(2,22-6)26-12/h9-14,19-20H,1-8H3/t9-,10-,11-,12-,13+,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol?
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol has a molecular weight of 408.44 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol is sourced from PubChem (CID 11004093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).