[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate

C18H26O8 — CID 134973224

IUPAC[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
SMILESCC(=O)OC1C=CC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C18H26O8/c1-9(19)20-11-8-6-7-10(21-11)12-13-14(24-17(2,3)23-13)15-16(22-12)26-18(4,5)25-15/h6,8,10-16H,7H2,1-5H3/t10-,11?,12-,13+,14+,15-,16-/m1/s1
InChIKeyXJORRFGXQXHGAJ-TYEDQAJBSA-N
MW370.40 g/mol
LogP1.62
Rot. Bonds2

About [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate

[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate (PubChem CID 134973224) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
PubChem CID134973224
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
SMILESCC(=O)OC1C=CC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C18H26O8/c1-9(19)20-11-8-6-7-10(21-11)12-13-14(24-17(2,3)23-13)15-16(22-12)26-18(4,5)25-15/h6,8,10-16H,7H2,1-5H3/t10-,11?,12-,13+,14+,15-,16-/m1/s1
InChIKeyXJORRFGXQXHGAJ-TYEDQAJBSA-N
XLogP1.62
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate with MolForge

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Related Compounds

ethyl (E)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 176421969
Galactopyranose, 6-O-(2,3-dideoxy-alpha-D-erythro-hex-2-enopyranosyl)-1,2:3,4-di-O-isopropylidene-, diacetate, alpha-D-
CID 574165
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 21600122
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
CID 134832550
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-enoate
CID 134832551
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842858
[(3S,6S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842956
[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134931649
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate?
The IUPAC name of [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate (CID 134973224) is [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate.
What is the SMILES notation for [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate?
The canonical SMILES for [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate is CC(=O)OC1C=CC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate?
The InChIKey is XJORRFGXQXHGAJ-TYEDQAJBSA-N. The full InChI is InChI=1S/C18H26O8/c1-9(19)20-11-8-6-7-10(21-11)12-13-14(24-17(2,3)23-13)15-16(22-12)26-18(4,5)25-15/h6,8,10-16H,7H2,1-5H3/t10-,11?,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate?
[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate has a molecular weight of 370.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate is sourced from PubChem (CID 134973224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).