methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

C26H18O12 — CID 137321735

IUPACmethyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(O)c1C2=O
InChIInChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,27,29-30H,3-4,8H2,1-2H3/t26-/m0/s1
InChIKeyYAAXPWOYJHVDKS-SANMLTNESA-N
MW522.42 g/mol
LogP2.48
Rot. Bonds2

About methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (PubChem CID 137321735) has the molecular formula C26H18O12 and a molecular weight of 522.42 g/mol. Its IUPAC name is methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
PubChem CID137321735
Molecular FormulaC26H18O12
Molecular Weight522.42 g/mol
Exact Mass522.08
IUPAC Namemethyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(O)c1C2=O
InChIInChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,27,29-30H,3-4,8H2,1-2H3/t26-/m0/s1
InChIKeyYAAXPWOYJHVDKS-SANMLTNESA-N
XLogP2.48
TPSA179.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The IUPAC name of methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (CID 137321735) is methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.
What is the SMILES notation for methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The canonical SMILES for methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(O)c1C2=O.
What is the InChIKey of methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The InChIKey is YAAXPWOYJHVDKS-SANMLTNESA-N. The full InChI is InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,27,29-30H,3-4,8H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate has a molecular weight of 522.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is sourced from PubChem (CID 137321735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).