(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one

C19H28O8 — CID 10500223

IUPAC(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O8/c1-17(2)21-9-12(23-17)10(20)7-8-11-13-14(25-18(3,4)24-13)15-16(22-11)27-19(5,6)26-15/h7-8,11-16H,9H2,1-6H3/b8-7+/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyMFXYDZUXDWRDBN-BMEKQQCTSA-N
MW384.43 g/mol
LogP1.66
Rot. Bonds3

About (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one

(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one (PubChem CID 10500223) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one
PubChem CID10500223
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H28O8/c1-17(2)21-9-12(23-17)10(20)7-8-11-13-14(25-18(3,4)24-13)15-16(22-11)27-19(5,6)26-15/h7-8,11-16H,9H2,1-6H3/b8-7+/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyMFXYDZUXDWRDBN-BMEKQQCTSA-N
XLogP1.66
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one with MolForge

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Related Compounds

ethyl (E)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472097
ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472098
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
ethyl (E)-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 135076150
ethyl (E)-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 11484251
ethyl (Z)-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 101523161
(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-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-enoyl]-1,3-dioxolan-4-yl]-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-en-1-one
CID 10462072
(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
prop-2-enyl (E)-2-oxo-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-3-enoate
CID 101129492
(2R)-2-[[(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]-2H-pyran-5-one
CID 101257369
(2S)-2-[[(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]-2H-pyran-5-one
CID 101257370

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one?
The IUPAC name of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one (CID 10500223) is (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one.
What is the SMILES notation for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one?
The canonical SMILES for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one?
The InChIKey is MFXYDZUXDWRDBN-BMEKQQCTSA-N. The full InChI is InChI=1S/C19H28O8/c1-17(2)21-9-12(23-17)10(20)7-8-11-13-14(25-18(3,4)24-13)15-16(22-11)27-19(5,6)26-15/h7-8,11-16H,9H2,1-6H3/b8-7+/t11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one?
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one has a molecular weight of 384.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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-en-1-one is sourced from PubChem (CID 10500223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).