methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate

C12H16O6 — CID 15119300

IUPACmethyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1O[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16O6/c1-12(2)17-9-8-6(4-5-7(13)14-3)15-11(16-8)10(9)18-12/h4-6,8-11H,1-3H3/b5-4+/t6-,8+,9+,10+,11+/m0/s1
InChIKeyWYKMTHXMMLTYGL-IXLJAHRTSA-N
MW256.25 g/mol
LogP0.36
Rot. Bonds2

About methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate

methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate (PubChem CID 15119300) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate
PubChem CID15119300
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1O[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16O6/c1-12(2)17-9-8-6(4-5-7(13)14-3)15-11(16-8)10(9)18-12/h4-6,8-11H,1-3H3/b5-4+/t6-,8+,9+,10+,11+/m0/s1
InChIKeyWYKMTHXMMLTYGL-IXLJAHRTSA-N
XLogP0.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
CID 6272572
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
[3E]-3-deoxy-3-C-ethoxycarbonylmethylene-1,2:5,6-di-O-isopropylidene-alpha-D-ribohexofuranose
CID 11034811
ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 10635888
methyl (2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11066998
(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
ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
CID 15306008
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
[(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
[(3R,6R)-3,4,5-triacetyloxy-6-[[(2R)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844550
[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844551
[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 134882574

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate (CID 15119300) is methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1O[C@@H]2O[C@H]1[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate?
The InChIKey is WYKMTHXMMLTYGL-IXLJAHRTSA-N. The full InChI is InChI=1S/C12H16O6/c1-12(2)17-9-8-6(4-5-7(13)14-3)15-11(16-8)10(9)18-12/h4-6,8-11H,1-3H3/b5-4+/t6-,8+,9+,10+,11+/m0/s1.
What are the key properties of methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate?
methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate has a molecular weight of 256.25 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate is sourced from PubChem (CID 15119300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).