2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid

C35H44O11 — CID 57363316

IUPAC2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)C2C(C)=CC34OC3(CC(C)C4OC(C)=O)C(=O)C(C)C(OC(C)=O)C3C(C2OC(C)=O)C3(C)C)cc1
InChIInChI=1S/C35H44O11/c1-16-14-35-31(45-21(6)38)17(2)15-34(35,46-35)30(39)18(3)28(43-19(4)36)26-27(33(26,7)8)29(44-20(5)37)24(16)25(32(40)41)22-10-12-23(42-9)13-11-22/h10-14,17-18,24-29,31H,15H2,1-9H3,(H,40,41)
InChIKeyZORKOOTXTDHHOD-UHFFFAOYSA-N
MW640.73 g/mol
LogP4.26
Rot. Bonds7

About 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid

2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid (PubChem CID 57363316) has the molecular formula C35H44O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid
PubChem CID57363316
Molecular FormulaC35H44O11
Molecular Weight640.73 g/mol
Exact Mass640.29
IUPAC Name2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)C2C(C)=CC34OC3(CC(C)C4OC(C)=O)C(=O)C(C)C(OC(C)=O)C3C(C2OC(C)=O)C3(C)C)cc1
InChIInChI=1S/C35H44O11/c1-16-14-35-31(45-21(6)38)17(2)15-34(35,46-35)30(39)18(3)28(43-19(4)36)26-27(33(26,7)8)29(44-20(5)37)24(16)25(32(40)41)22-10-12-23(42-9)13-11-22/h10-14,17-18,24-29,31H,15H2,1-9H3,(H,40,41)
InChIKeyZORKOOTXTDHHOD-UHFFFAOYSA-N
XLogP4.26
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid with MolForge

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Related Compounds

[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 163031220
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 163185748
[(1R,3R,4R,5R,7S,8S,9R,12S,13S,14S)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
CID 162851054
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 23255566
(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
CID 536452
[(10Z)-8,9,13-triacetyloxy-2-hydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
CID 21159768
[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
CID 10834457
2-(2,2-dimethylmorpholin-4-yl)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134701106
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
(2R)-1-(1-bicyclo[1.1.0]butanyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 166607004
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methoxy]acetate
CID 11012767
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 162924401

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid (CID 57363316) is 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid is COc1ccc(C(C(=O)O)C2C(C)=CC34OC3(CC(C)C4OC(C)=O)C(=O)C(C)C(OC(C)=O)C3C(C2OC(C)=O)C3(C)C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid?
The InChIKey is ZORKOOTXTDHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O11/c1-16-14-35-31(45-21(6)38)17(2)15-34(35,46-35)30(39)18(3)28(43-19(4)36)26-27(33(26,7)8)29(44-20(5)37)24(16)25(32(40)41)22-10-12-23(42-9)13-11-22/h10-14,17-18,24-29,31H,15H2,1-9H3,(H,40,41).
What are the key properties of 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid?
2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid has a molecular weight of 640.73 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl)acetic acid is sourced from PubChem (CID 57363316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).