[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate

C30H37NO5 — CID 163099375

IUPAC[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate
SMILESCOc1cc(CCC(=O)CC(OC(C)=O)C2CC3(C=CC=CC3C)CCC2c2cc[nH]c2)ccc1O
InChIInChI=1S/C30H37NO5/c1-20-6-4-5-13-30(20)14-11-25(23-12-15-31-19-23)26(18-30)28(36-21(2)32)17-24(33)9-7-22-8-10-27(34)29(16-22)35-3/h4-6,8,10,12-13,15-16,19-20,25-26,28,31,34H,7,9,11,14,17-18H2,1-3H3
InChIKeyQMCHVSAMFWLSEL-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.88
Rot. Bonds9

About [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate

[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate (PubChem CID 163099375) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate.

Molecular Properties

Compound Name[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate
PubChem CID163099375
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate
SMILESCOc1cc(CCC(=O)CC(OC(C)=O)C2CC3(C=CC=CC3C)CCC2c2cc[nH]c2)ccc1O
InChIInChI=1S/C30H37NO5/c1-20-6-4-5-13-30(20)14-11-25(23-12-15-31-19-23)26(18-30)28(36-21(2)32)17-24(33)9-7-22-8-10-27(34)29(16-22)35-3/h4-6,8,10,12-13,15-16,19-20,25-26,28,31,34H,7,9,11,14,17-18H2,1-3H3
InChIKeyQMCHVSAMFWLSEL-UHFFFAOYSA-N
XLogP5.88
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate with MolForge

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Related Compounds

[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
CID 162831949
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
CID 175936648
CID 175936648
[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163142463
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
CID 137344191
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate?
The IUPAC name of [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate (CID 163099375) is [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate.
What is the SMILES notation for [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate?
The canonical SMILES for [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate is COc1cc(CCC(=O)CC(OC(C)=O)C2CC3(C=CC=CC3C)CCC2c2cc[nH]c2)ccc1O.
What is the InChIKey of [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate?
The InChIKey is QMCHVSAMFWLSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-20-6-4-5-13-30(20)14-11-25(23-12-15-31-19-23)26(18-30)28(36-21(2)32)17-24(33)9-7-22-8-10-27(34)29(16-22)35-3/h4-6,8,10,12-13,15-16,19-20,25-26,28,31,34H,7,9,11,14,17-18H2,1-3H3.
What are the key properties of [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate?
[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate has a molecular weight of 491.63 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate is sourced from PubChem (CID 163099375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).