methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate

C31H24O11 — CID 90872831

IUPACmethyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate
SMILESCOC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CC[C@@]3(C2)C(=O)c2cc(C)cc(O)c2C(O)C3C1=O
InChIInChI=1S/C31H24O11/c1-11-7-14-20(17(34)8-11)28(39)24-25(36)13-5-6-31(24,29(14)40)10-12-9-18(35)23(26(37)19(12)13)27(38)21-15(32)3-4-16(33)22(21)30(41)42-2/h3-5,7-9,24,28,32-35,37,39H,6,10H2,1-2H3/t24?,28?,31-/m0/s1
InChIKeyCGFNKXKPNCHWDB-RBZQUPMNSA-N
MW572.52 g/mol
LogP2.99
Rot. Bonds3

About methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate

methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate (PubChem CID 90872831) has the molecular formula C31H24O11 and a molecular weight of 572.52 g/mol. Its IUPAC name is methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate
PubChem CID90872831
Molecular FormulaC31H24O11
Molecular Weight572.52 g/mol
Exact Mass572.13
IUPAC Namemethyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate
SMILESCOC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CC[C@@]3(C2)C(=O)c2cc(C)cc(O)c2C(O)C3C1=O
InChIInChI=1S/C31H24O11/c1-11-7-14-20(17(34)8-11)28(39)24-25(36)13-5-6-31(24,29(14)40)10-12-9-18(35)23(26(37)19(12)13)27(38)21-15(32)3-4-16(33)22(21)30(41)42-2/h3-5,7-9,24,28,32-35,37,39H,6,10H2,1-2H3/t24?,28?,31-/m0/s1
InChIKeyCGFNKXKPNCHWDB-RBZQUPMNSA-N
XLogP2.99
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate with MolForge

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Related Compounds

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dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
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8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
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methyl 2-cyano-6-hydroxy-4-methylbenzoate
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methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate?
The IUPAC name of methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate (CID 90872831) is methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate.
What is the SMILES notation for methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate?
The canonical SMILES for methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate is COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CC[C@@]3(C2)C(=O)c2cc(C)cc(O)c2C(O)C3C1=O.
What is the InChIKey of methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate?
The InChIKey is CGFNKXKPNCHWDB-RBZQUPMNSA-N. The full InChI is InChI=1S/C31H24O11/c1-11-7-14-20(17(34)8-11)28(39)24-25(36)13-5-6-31(24,29(14)40)10-12-9-18(35)23(26(37)19(12)13)27(38)21-15(32)3-4-16(33)22(21)30(41)42-2/h3-5,7-9,24,28,32-35,37,39H,6,10H2,1-2H3/t24?,28?,31-/m0/s1.
What are the key properties of methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate?
methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate has a molecular weight of 572.52 g/mol, XLogP of 2.99, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dihydroxy-2-[(1S)-7,9,14,16-tetrahydroxy-5-methyl-2,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,12(21),13,15,17-heptaene-15-carbonyl]benzoate is sourced from PubChem (CID 90872831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).