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

C16H24O7 — CID 11484251

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H24O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h7-9,11-14H,6H2,1-5H3/b8-7+/t9-,11+,12+,13-,14-/m1/s1
InChIKeyZXTSQSAEGZSJMS-ZTPVOEKPSA-N
MW328.36 g/mol
LogP1.50
Rot. Bonds3

About 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

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 (PubChem CID 11484251) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11484251
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H24O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h7-9,11-14H,6H2,1-5H3/b8-7+/t9-,11+,12+,13-,14-/m1/s1
InChIKeyZXTSQSAEGZSJMS-ZTPVOEKPSA-N
XLogP1.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
Galactopyranose, 6-O-(2,3-dideoxy-alpha-D-erythro-hex-2-enopyranosyl)-1,2:3,4-di-O-isopropylidene-, diacetate, alpha-D-
CID 574165
ethyl (Z)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5469056
(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,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate
CID 11733567
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)-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
[(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
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
methyl (Z)-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 134969991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZXTSQSAEGZSJMS-ZTPVOEKPSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h7-9,11-14H,6H2,1-5H3/b8-7+/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 328.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11484251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).