(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate

C30H38O9 — CID 123437025

IUPAC(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
SMILESCC(=O)OC1C2COC2CC(O)C2(C)C(=O)C(=O)C3C(C)CCC(O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C30H38O9/c1-15-11-12-30(36)26(39-27(35)17-9-7-6-8-10-17)22-24(38-16(2)31)18-14-37-19(18)13-20(32)29(22,5)25(34)23(33)21(15)28(30,3)4/h6-10,15,18-22,24,26,32,36H,11-14H2,1-5H3
InChIKeyYBRXWHQOWGZJIV-UHFFFAOYSA-N
MW542.63 g/mol
LogP2.50
Rot. Bonds3

About (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate

(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate (PubChem CID 123437025) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate.

Molecular Properties

Compound Name(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
PubChem CID123437025
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
SMILESCC(=O)OC1C2COC2CC(O)C2(C)C(=O)C(=O)C3C(C)CCC(O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C30H38O9/c1-15-11-12-30(36)26(39-27(35)17-9-7-6-8-10-17)22-24(38-16(2)31)18-14-37-19(18)13-20(32)29(22,5)25(34)23(33)21(15)28(30,3)4/h6-10,15,18-22,24,26,32,36H,11-14H2,1-5H3
InChIKeyYBRXWHQOWGZJIV-UHFFFAOYSA-N
XLogP2.50
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 91448500
[(1S,2S,4S,7R,9S,10S,15R)-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91225441
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 44598261
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
CID 56677247
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 148720428
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate
CID 91230403

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate?
The IUPAC name of (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate (CID 123437025) is (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate.
What is the SMILES notation for (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate?
The canonical SMILES for (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate is CC(=O)OC1C2COC2CC(O)C2(C)C(=O)C(=O)C3C(C)CCC(O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate?
The InChIKey is YBRXWHQOWGZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O9/c1-15-11-12-30(36)26(39-27(35)17-9-7-6-8-10-17)22-24(38-16(2)31)18-14-37-19(18)13-20(32)29(22,5)25(34)23(33)21(15)28(30,3)4/h6-10,15,18-22,24,26,32,36H,11-14H2,1-5H3.
What are the key properties of (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate?
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate has a molecular weight of 542.63 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate is sourced from PubChem (CID 123437025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).