1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one

C27H32NO7- — CID 163006488

IUPAC1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCOc1cc(CC(CO)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C27H32NO7/c1-34-26-12-17(3-5-22(26)30)9-20(11-19-7-8-28-15-19)24(32)14-25(33)21(16-29)10-18-4-6-23(31)27(13-18)35-2/h3-8,12-13,15,20-21,24,29-32H,9-11,14,16H2,1-2H3/q-1
InChIKeyZWFXNQWUKBMLGD-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.64
Rot. Bonds13

About 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one

1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 163006488) has the molecular formula C27H32NO7- and a molecular weight of 482.55 g/mol. Its IUPAC name is 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

Compound Name1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
PubChem CID163006488
Molecular FormulaC27H32NO7-
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
SMILESCOc1cc(CC(CO)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C27H32NO7/c1-34-26-12-17(3-5-22(26)30)9-20(11-19-7-8-28-15-19)24(32)14-25(33)21(16-29)10-18-4-6-23(31)27(13-18)35-2/h3-8,12-13,15,20-21,24,29-32H,9-11,14,16H2,1-2H3/q-1
InChIKeyZWFXNQWUKBMLGD-UHFFFAOYSA-N
XLogP2.64
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 163085327
(2S,5R,6S)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[(5-pentylpyrrol-3-ylium-3-yl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797439
(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 163024753
(2R,5R,6S)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162794967
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
CID 163102634
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
3-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1-phenylbutan-2-one
CID 11989799
(2S,5R,6R)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]-7-pyrrol-1-id-3-yl-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
CID 162791403

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The IUPAC name of 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 163006488) is 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one.
What is the SMILES notation for 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The canonical SMILES for 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one is COc1cc(CC(CO)C(=O)CC(O)C(Cc2cc[n-]c2)Cc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
The InChIKey is ZWFXNQWUKBMLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO7/c1-34-26-12-17(3-5-22(26)30)9-20(11-19-7-8-28-15-19)24(32)14-25(33)21(16-29)10-18-4-6-23(31)27(13-18)35-2/h3-8,12-13,15,20-21,24,29-32H,9-11,14,16H2,1-2H3/q-1.
What are the key properties of 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one?
1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 482.55 g/mol, XLogP of 2.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 163006488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).