methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

C34H34O15 — CID 142158654

IUPACmethane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESC.COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Oc2c(O)c4c(c(O)c2[C@H]1OC1CC(OC)CC(C)O1)C(=O)C=C(C)C4=O)C(O)C3
InChIInChI=1S/C33H30O15.CH4/c1-11-5-16(34)21-22(24(11)36)27(39)29-23(25(21)37)30(46-19-10-15(42-3)6-12(2)44-19)33(48-29)18(35)9-14-7-13-8-17(31(40)43-4)45-32(41)20(13)26(38)28(14)47-33;/h5,7-8,12,15,18-19,30,35,37-39H,6,9-10H2,1-4H3;1H4/t12?,15?,18?,19?,30-,33-;/m1./s1
InChIKeyZFFTZUSNQMENLR-ZBAINWPVSA-N
MW682.63 g/mol
LogP3.34
Rot. Bonds4

About methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (PubChem CID 142158654) has the molecular formula C34H34O15 and a molecular weight of 682.63 g/mol. Its IUPAC name is methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.

Molecular Properties

Compound Namemethane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
PubChem CID142158654
Molecular FormulaC34H34O15
Molecular Weight682.63 g/mol
Exact Mass682.19
IUPAC Namemethane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILESC.COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Oc2c(O)c4c(c(O)c2[C@H]1OC1CC(OC)CC(C)O1)C(=O)C=C(C)C4=O)C(O)C3
InChIInChI=1S/C33H30O15.CH4/c1-11-5-16(34)21-22(24(11)36)27(39)29-23(25(21)37)30(46-19-10-15(42-3)6-12(2)44-19)33(48-29)18(35)9-14-7-13-8-17(31(40)43-4)45-32(41)20(13)26(38)28(14)47-33;/h5,7-8,12,15,18-19,30,35,37-39H,6,9-10H2,1-4H3;1H4/t12?,15?,18?,19?,30-,33-;/m1./s1
InChIKeyZFFTZUSNQMENLR-ZBAINWPVSA-N
XLogP3.34
TPSA217.72 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate with MolForge

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Related Compounds

3,3',4',9',10-pentahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 5358914
(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 162917754
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
methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate
CID 23958176
methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate
CID 71356471
methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
CID 71436981
methyl 4-chloro-4'-hydroxy-7'-methoxy-9',10-bis(methylsulfonyloxy)-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
CID 10078531
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
methyl 6-methyl-1-oxoisochromene-3-carboxylate
CID 165441452
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
methyl (1R,2R,4S)-2-ethyl-2,5,7,10,12-pentahydroxy-4-[(2S,4R,6S)-6-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 10100941
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The IUPAC name of methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate (CID 142158654) is methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate.
What is the SMILES notation for methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The canonical SMILES for methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is C.COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Oc2c(O)c4c(c(O)c2[C@H]1OC1CC(OC)CC(C)O1)C(=O)C=C(C)C4=O)C(O)C3.
What is the InChIKey of methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
The InChIKey is ZFFTZUSNQMENLR-ZBAINWPVSA-N. The full InChI is InChI=1S/C33H30O15.CH4/c1-11-5-16(34)21-22(24(11)36)27(39)29-23(25(21)37)30(46-19-10-15(42-3)6-12(2)44-19)33(48-29)18(35)9-14-7-13-8-17(31(40)43-4)45-32(41)20(13)26(38)28(14)47-33;/h5,7-8,12,15,18-19,30,35,37-39H,6,9-10H2,1-4H3;1H4/t12?,15?,18?,19?,30-,33-;/m1./s1.
What are the key properties of methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate?
methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate has a molecular weight of 682.63 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2R,3'R)-3,4',9',10-tetrahydroxy-3'-(4-methoxy-6-methyloxan-2-yl)oxy-7'-methyl-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate is sourced from PubChem (CID 142158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).