2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid

C27H28O11 — CID 137160047

IUPAC2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid
SMILESCC1CCCC(OC2C3(O)C(C)OC4c5c(O)c6c(c(O)c5C423)C(=O)C2=C(CC(CC(=O)O)OC2)C6=O)O1
InChIInChI=1S/C27H28O11/c1-9-4-3-5-15(36-9)38-25-26-19-18(24(26)37-10(2)27(25,26)34)22(32)16-17(23(19)33)21(31)13-8-35-11(7-14(28)29)6-12(13)20(16)30/h9-11,15,24-25,32-34H,3-8H2,1-2H3,(H,28,29)
InChIKeyPYZSTWDYTGYPEA-UHFFFAOYSA-N
MW528.51 g/mol
LogP1.79
Rot. Bonds4

About 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid

2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid (PubChem CID 137160047) has the molecular formula C27H28O11 and a molecular weight of 528.51 g/mol. Its IUPAC name is 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid
PubChem CID137160047
Molecular FormulaC27H28O11
Molecular Weight528.51 g/mol
Exact Mass528.16
IUPAC Name2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid
SMILESCC1CCCC(OC2C3(O)C(C)OC4c5c(O)c6c(c(O)c5C423)C(=O)C2=C(CC(CC(=O)O)OC2)C6=O)O1
InChIInChI=1S/C27H28O11/c1-9-4-3-5-15(36-9)38-25-26-19-18(24(26)37-10(2)27(25,26)34)22(32)16-17(23(19)33)21(31)13-8-35-11(7-14(28)29)6-12(13)20(16)30/h9-11,15,24-25,32-34H,3-8H2,1-2H3,(H,28,29)
InChIKeyPYZSTWDYTGYPEA-UHFFFAOYSA-N
XLogP1.79
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid with MolForge

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Related Compounds

2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
CID 137071581
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 89160514
(Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid
CID 163055475
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137256752
methyl 2-[(1R,7S,9S,10S,16S,18S,19S)-1,3,10,14-tetrahydroxy-19-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137238263
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
CID 118909258
(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 147260872
(7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163653886
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
2-(3,4-dihydro-1H-isochromen-3-yl)acetic acid
CID 10261981
2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
CID 74396823

Frequently Asked Questions

What is the IUPAC name of 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid?
The IUPAC name of 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid (CID 137160047) is 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid.
What is the SMILES notation for 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid?
The canonical SMILES for 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid is CC1CCCC(OC2C3(O)C(C)OC4c5c(O)c6c(c(O)c5C423)C(=O)C2=C(CC(CC(=O)O)OC2)C6=O)O1.
What is the InChIKey of 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid?
The InChIKey is PYZSTWDYTGYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O11/c1-9-4-3-5-15(36-9)38-25-26-19-18(24(26)37-10(2)27(25,26)34)22(32)16-17(23(19)33)21(31)13-8-35-11(7-14(28)29)6-12(13)20(16)30/h9-11,15,24-25,32-34H,3-8H2,1-2H3,(H,28,29).
What are the key properties of 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid?
2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid has a molecular weight of 528.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid is sourced from PubChem (CID 137160047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).