1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone

C26H34O6 — CID 10928358

IUPAC1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone
SMILESCC(=O)C1=CC(C)(C)[C@@H]2[C@H]3[C@@H](O[C@H]2C1)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]3OCc1ccccc1
InChIInChI=1S/C26H34O6/c1-15(27)17-11-18-21(25(2,3)12-17)20-23(28-13-16-9-7-6-8-10-16)22-19(31-24(20)30-18)14-29-26(4,5)32-22/h6-10,12,18-24H,11,13-14H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-/m0/s1
InChIKeyBJPKDAYBBCKNHG-OXBTUOTGSA-N
MW442.55 g/mol
LogP4.02
Rot. Bonds4

About 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone

1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone (PubChem CID 10928358) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone
PubChem CID10928358
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone
SMILESCC(=O)C1=CC(C)(C)[C@@H]2[C@H]3[C@@H](O[C@H]2C1)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]3OCc1ccccc1
InChIInChI=1S/C26H34O6/c1-15(27)17-11-18-21(25(2,3)12-17)20-23(28-13-16-9-7-6-8-10-16)22-19(31-24(20)30-18)14-29-26(4,5)32-22/h6-10,12,18-24H,11,13-14H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-/m0/s1
InChIKeyBJPKDAYBBCKNHG-OXBTUOTGSA-N
XLogP4.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone with MolForge

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Related Compounds

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(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-1-one
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(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
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methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone?
The IUPAC name of 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone (CID 10928358) is 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone.
What is the SMILES notation for 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone?
The canonical SMILES for 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone is CC(=O)C1=CC(C)(C)[C@@H]2[C@H]3[C@@H](O[C@H]2C1)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]3OCc1ccccc1.
What is the InChIKey of 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone?
The InChIKey is BJPKDAYBBCKNHG-OXBTUOTGSA-N. The full InChI is InChI=1S/C26H34O6/c1-15(27)17-11-18-21(25(2,3)12-17)20-23(28-13-16-9-7-6-8-10-16)22-19(31-24(20)30-18)14-29-26(4,5)32-22/h6-10,12,18-24H,11,13-14H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-/m0/s1.
What are the key properties of 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone?
1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone has a molecular weight of 442.55 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,8S,9R,10R,11S,16S)-6,6,12,12-tetramethyl-9-phenylmethoxy-2,5,7,17-tetraoxatetracyclo[8.7.0.03,8.011,16]heptadec-13-en-14-yl]ethanone is sourced from PubChem (CID 10928358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).