3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione

C30H26O15 — CID 102013229

IUPAC3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione
SMILESO=C1C2C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)=CC3(O)OC4(O)C2C([C@@H]2Oc5cc(O)cc(O)c5C[C@@H]2O)=CC(=O)C4(O)C13O
InChIInChI=1S/C30H26O15/c31-9-1-15(33)11-5-17(35)24(43-19(11)3-9)13-7-21(37)28(40)29(41)26(38)22-14(8-27(29,39)45-30(28,42)23(13)22)25-18(36)6-12-16(34)2-10(32)4-20(12)44-25/h1-4,7-8,17-18,22-25,31-36,39-42H,5-6H2/t17-,18+,22?,23?,24-,25+,27?,28?,29?,30?/m0/s1
InChIKeyMGUJRHHKHXFGCM-ODQPYNGBSA-N
MW626.52 g/mol
LogP-2.33
Rot. Bonds2

About 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione

3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione (PubChem CID 102013229) has the molecular formula C30H26O15 and a molecular weight of 626.52 g/mol. Its IUPAC name is 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione.

Molecular Properties

Compound Name3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione
PubChem CID102013229
Molecular FormulaC30H26O15
Molecular Weight626.52 g/mol
Exact Mass626.13
IUPAC Name3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione
SMILESO=C1C2C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)=CC3(O)OC4(O)C2C([C@@H]2Oc5cc(O)cc(O)c5C[C@@H]2O)=CC(=O)C4(O)C13O
InChIInChI=1S/C30H26O15/c31-9-1-15(33)11-5-17(35)24(43-19(11)3-9)13-7-21(37)28(40)29(41)26(38)22-14(8-27(29,39)45-30(28,42)23(13)22)25-18(36)6-12-16(34)2-10(32)4-20(12)44-25/h1-4,7-8,17-18,22-25,31-36,39-42H,5-6H2/t17-,18+,22?,23?,24-,25+,27?,28?,29?,30?/m0/s1
InChIKeyMGUJRHHKHXFGCM-ODQPYNGBSA-N
XLogP-2.33
TPSA264.13 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 5-2.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione?
The IUPAC name of 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione (CID 102013229) is 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione.
What is the SMILES notation for 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione?
The canonical SMILES for 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione is O=C1C2C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)=CC3(O)OC4(O)C2C([C@@H]2Oc5cc(O)cc(O)c5C[C@@H]2O)=CC(=O)C4(O)C13O.
What is the InChIKey of 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione?
The InChIKey is MGUJRHHKHXFGCM-ODQPYNGBSA-N. The full InChI is InChI=1S/C30H26O15/c31-9-1-15(33)11-5-17(35)24(43-19(11)3-9)13-7-21(37)28(40)29(41)26(38)22-14(8-27(29,39)45-30(28,42)23(13)22)25-18(36)6-12-16(34)2-10(32)4-20(12)44-25/h1-4,7-8,17-18,22-25,31-36,39-42H,5-6H2/t17-,18+,22?,23?,24-,25+,27?,28?,29?,30?/m0/s1.
What are the key properties of 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione?
3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione has a molecular weight of 626.52 g/mol, XLogP of -2.33, 2 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione is sourced from PubChem (CID 102013229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).