[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate

C28H34O9 — CID 11375731

IUPAC[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C28H34O9/c1-17(29)32-16-25-21(34-18(2)30)12-11-20-23(36-25)14-24-27(37-20)28(33-15-19-8-4-3-5-9-19)26-22(35-24)10-6-7-13-31-26/h3-9,11-12,20-28H,10,13-16H2,1-2H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyXLHQOXCRRUDRIY-OUSPCNTGSA-N
MW514.57 g/mol
LogP2.66
Rot. Bonds6

About [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate

[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate (PubChem CID 11375731) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
PubChem CID11375731
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C28H34O9/c1-17(29)32-16-25-21(34-18(2)30)12-11-20-23(36-25)14-24-27(37-20)28(33-15-19-8-4-3-5-9-19)26-22(35-24)10-6-7-13-31-26/h3-9,11-12,20-28H,10,13-16H2,1-2H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-/m1/s1
InChIKeyXLHQOXCRRUDRIY-OUSPCNTGSA-N
XLogP2.66
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate with MolForge

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Related Compounds

(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 59749829
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-9,9,11,11-tetra(propan-2-yl)-2,8,10,12,15,20,24,30-octaoxa-9,11-disilahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 11354686
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
CID 11295976
[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 85372796
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
(1S,3R,7R,10R,12R,13R,14S,15S,17R)-15-(2-oxopropyl)-13,14-bis(phenylmethoxy)-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadec-8-en-5-one
CID 101162062
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate?
The IUPAC name of [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate (CID 11375731) is [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate?
The canonical SMILES for [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate?
The InChIKey is XLHQOXCRRUDRIY-OUSPCNTGSA-N. The full InChI is InChI=1S/C28H34O9/c1-17(29)32-16-25-21(34-18(2)30)12-11-20-23(36-25)14-24-27(37-20)28(33-15-19-8-4-3-5-9-19)26-22(35-24)10-6-7-13-31-26/h3-9,11-12,20-28H,10,13-16H2,1-2H3/t20-,21+,22+,23+,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate?
[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate has a molecular weight of 514.57 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate is sourced from PubChem (CID 11375731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).