2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid

C33H30O12 — CID 69058540

IUPAC2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid
SMILESCOc1cocc2c(OC)c(OCc3ccc(COc4c(OC)c5cocc(OC)c-5c4C(C)=O)c(C(=O)O)c3)c(C(C)=O)c1-2
InChIInChI=1S/C33H30O12/c1-16(34)25-27-21(12-42-14-23(27)38-3)29(40-5)31(25)44-10-18-7-8-19(20(9-18)33(36)37)11-45-32-26(17(2)35)28-22(30(32)41-6)13-43-15-24(28)39-4/h7-9,12-15H,10-11H2,1-6H3,(H,36,37)
InChIKeyDXFZVSZKXFKMOP-UHFFFAOYSA-N
MW618.59 g/mol
LogP6.38
Rot. Bonds13

About 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid

2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid (PubChem CID 69058540) has the molecular formula C33H30O12 and a molecular weight of 618.59 g/mol. Its IUPAC name is 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid
PubChem CID69058540
Molecular FormulaC33H30O12
Molecular Weight618.59 g/mol
Exact Mass618.17
IUPAC Name2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid
SMILESCOc1cocc2c(OC)c(OCc3ccc(COc4c(OC)c5cocc(OC)c-5c4C(C)=O)c(C(=O)O)c3)c(C(C)=O)c1-2
InChIInChI=1S/C33H30O12/c1-16(34)25-27-21(12-42-14-23(27)38-3)29(40-5)31(25)44-10-18-7-8-19(20(9-18)33(36)37)11-45-32-26(17(2)35)28-22(30(32)41-6)13-43-15-24(28)39-4/h7-9,12-15H,10-11H2,1-6H3,(H,36,37)
InChIKeyDXFZVSZKXFKMOP-UHFFFAOYSA-N
XLogP6.38
TPSA153.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate
CID 10175165
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-3-hydroxyphenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 10289942
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,5-bis[(5-acetyl-4-methoxy-1-benzofuran-6-yl)oxymethyl]benzoate
CID 10129573
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11226936
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716
3,5-dichloro-2-[(3,4-dimethylphenyl)methoxy]benzoic acid
CID 63529202
1-[6-[[6-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]-3-pyridinyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 10175188
5-chloro-3-methoxy-2-(1,2-oxazol-5-ylmethoxy)benzoic acid
CID 104665658
2-[(2-bromophenyl)methoxy]-5-chloro-3-methoxybenzoic acid
CID 104665659

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid?
The IUPAC name of 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid (CID 69058540) is 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid?
The canonical SMILES for 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid is COc1cocc2c(OC)c(OCc3ccc(COc4c(OC)c5cocc(OC)c-5c4C(C)=O)c(C(=O)O)c3)c(C(C)=O)c1-2.
What is the InChIKey of 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid?
The InChIKey is DXFZVSZKXFKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O12/c1-16(34)25-27-21(12-42-14-23(27)38-3)29(40-5)31(25)44-10-18-7-8-19(20(9-18)33(36)37)11-45-32-26(17(2)35)28-22(30(32)41-6)13-43-15-24(28)39-4/h7-9,12-15H,10-11H2,1-6H3,(H,36,37).
What are the key properties of 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid?
2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid has a molecular weight of 618.59 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(5-acetyl-4,7-dimethoxycyclopenta[c]pyran-6-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 69058540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).