[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate

C19H26O9 — CID 162862572

IUPAC[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CO)[C@@H]21
InChIInChI=1S/C19H26O9/c1-9(21)25-12-7-19(4,27-10(2)22)13(23)5-6-18(3)16(28-18)15-14(12)11(8-20)17(24)26-15/h11-12,14-16,20H,5-8H2,1-4H3/t11-,12+,14-,15+,16-,18-,19-/m1/s1
InChIKeyRBVQQTSGUPXDEI-OKFJPPBLSA-N
MW398.41 g/mol
LogP0.30
Rot. Bonds3

About [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate

[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate (PubChem CID 162862572) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate
PubChem CID162862572
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CO)[C@@H]21
InChIInChI=1S/C19H26O9/c1-9(21)25-12-7-19(4,27-10(2)22)13(23)5-6-18(3)16(28-18)15-14(12)11(8-20)17(24)26-15/h11-12,14-16,20H,5-8H2,1-4H3/t11-,12+,14-,15+,16-,18-,19-/m1/s1
InChIKeyRBVQQTSGUPXDEI-OKFJPPBLSA-N
XLogP0.30
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate with MolForge

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Related Compounds

[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
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CID 162992376
[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
CID 162897233
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
CID 163036288
[(1S,3R,6R)-3,7,7-trimethyl-4-oxo-3-bicyclo[4.1.0]heptanyl] acetate
CID 131865122
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 72975075

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate?
The IUPAC name of [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate (CID 162862572) is [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate.
What is the SMILES notation for [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate?
The canonical SMILES for [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate is CC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CO)[C@@H]21.
What is the InChIKey of [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate?
The InChIKey is RBVQQTSGUPXDEI-OKFJPPBLSA-N. The full InChI is InChI=1S/C19H26O9/c1-9(21)25-12-7-19(4,27-10(2)22)13(23)5-6-18(3)16(28-18)15-14(12)11(8-20)17(24)26-15/h11-12,14-16,20H,5-8H2,1-4H3/t11-,12+,14-,15+,16-,18-,19-/m1/s1.
What are the key properties of [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate?
[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate is sourced from PubChem (CID 162862572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).