[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate

C19H28O7 — CID 11210845

IUPAC[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)C[C@@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C19H28O7/c1-10(2)15-13(23-11(3)21)8-19(9-20)14(25-19)6-7-18(5)17(26-18)16(15)24-12(4)22/h9-10,13-17H,6-8H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyFZHYVARJPXGTKX-OHNZXXHYSA-N
MW368.43 g/mol
LogP1.80
Rot. Bonds4

About [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate

[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate (PubChem CID 11210845) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
PubChem CID11210845
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)C[C@@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C19H28O7/c1-10(2)15-13(23-11(3)21)8-19(9-20)14(25-19)6-7-18(5)17(26-18)16(15)24-12(4)22/h9-10,13-17H,6-8H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyFZHYVARJPXGTKX-OHNZXXHYSA-N
XLogP1.80
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-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
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(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
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
CID 177398832
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 162892315
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
(1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-5-yl) acetate
CID 21498552
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate
CID 163085775
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The IUPAC name of [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate (CID 11210845) is [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate.
What is the SMILES notation for [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The canonical SMILES for [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate is CC(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)C[C@@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@@H]12.
What is the InChIKey of [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
The InChIKey is FZHYVARJPXGTKX-OHNZXXHYSA-N. The full InChI is InChI=1S/C19H28O7/c1-10(2)15-13(23-11(3)21)8-19(9-20)14(25-19)6-7-18(5)17(26-18)16(15)24-12(4)22/h9-10,13-17H,6-8H2,1-5H3/t13-,14-,15+,16+,17+,18-,19+/m1/s1.
What are the key properties of [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate?
[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate has a molecular weight of 368.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate is sourced from PubChem (CID 11210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).