(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione

C47H46O12 — CID 132598642

IUPAC(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione
SMILESCOC1=CC(=O)c2ccc(=O)oc2[C@@]12[C@H](C=C(C)C)C[C@]1(C)CC(C)=C[C@H](c3c(OC)cc(OC)c4ccc(=O)oc34)[C@H]1[C@@H]2c1c(OC)cc(OC)c2ccc(=O)oc12
InChIInChI=1S/C47H46O12/c1-23(2)16-25-22-46(4)21-24(3)17-29(39-33(54-7)19-31(52-5)27-11-14-36(49)57-43(27)39)41(46)42(40-34(55-8)20-32(53-6)28-12-15-37(50)58-44(28)40)47(25)35(56-9)18-30(48)26-10-13-38(51)59-45(26)47/h10-20,25,29,41-42H,21-22H2,1-9H3/t25-,29-,41+,42+,46+,47+/m1/s1
InChIKeyPIOJUMDSYGZQOZ-QEUJXJOZSA-N
MW802.87 g/mol
LogP8.38
Rot. Bonds8

About (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione

(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione (PubChem CID 132598642) has the molecular formula C47H46O12 and a molecular weight of 802.87 g/mol. Its IUPAC name is (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione.

Molecular Properties

Compound Name(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione
PubChem CID132598642
Molecular FormulaC47H46O12
Molecular Weight802.87 g/mol
Exact Mass802.30
IUPAC Name(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione
SMILESCOC1=CC(=O)c2ccc(=O)oc2[C@@]12[C@H](C=C(C)C)C[C@]1(C)CC(C)=C[C@H](c3c(OC)cc(OC)c4ccc(=O)oc34)[C@H]1[C@@H]2c1c(OC)cc(OC)c2ccc(=O)oc12
InChIInChI=1S/C47H46O12/c1-23(2)16-25-22-46(4)21-24(3)17-29(39-33(54-7)19-31(52-5)27-11-14-36(49)57-43(27)39)41(46)42(40-34(55-8)20-32(53-6)28-12-15-37(50)58-44(28)40)47(25)35(56-9)18-30(48)26-10-13-38(51)59-45(26)47/h10-20,25,29,41-42H,21-22H2,1-9H3/t25-,29-,41+,42+,46+,47+/m1/s1
InChIKeyPIOJUMDSYGZQOZ-QEUJXJOZSA-N
XLogP8.38
TPSA153.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.87
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione with MolForge

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Related Compounds

(2R,3R,4S,4aR,5R,8aS)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione
CID 132598643
(10S)-10-hydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 102216544
5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one
CID 122208056
8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
CID 162965351
8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
CID 163039145
[(9R,10R)-5-methoxy-8,8-dimethyl-2-oxo-9-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 100980471
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
CID 12772889
(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one
CID 162897641
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
CID 72681721
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione?
The IUPAC name of (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione (CID 132598642) is (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione.
What is the SMILES notation for (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione?
The canonical SMILES for (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione is COC1=CC(=O)c2ccc(=O)oc2[C@@]12[C@H](C=C(C)C)C[C@]1(C)CC(C)=C[C@H](c3c(OC)cc(OC)c4ccc(=O)oc34)[C@H]1[C@@H]2c1c(OC)cc(OC)c2ccc(=O)oc12.
What is the InChIKey of (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione?
The InChIKey is PIOJUMDSYGZQOZ-QEUJXJOZSA-N. The full InChI is InChI=1S/C47H46O12/c1-23(2)16-25-22-46(4)21-24(3)17-29(39-33(54-7)19-31(52-5)27-11-14-36(49)57-43(27)39)41(46)42(40-34(55-8)20-32(53-6)28-12-15-37(50)58-44(28)40)47(25)35(56-9)18-30(48)26-10-13-38(51)59-45(26)47/h10-20,25,29,41-42H,21-22H2,1-9H3/t25-,29-,41+,42+,46+,47+/m1/s1.
What are the key properties of (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione?
(2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione has a molecular weight of 802.87 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,4aS,5S,8aR)-4,5-bis(5,7-dimethoxy-2-oxochromen-8-yl)-7'-methoxy-7,8a-dimethyl-2-(2-methylprop-1-enyl)spiro[1,2,4,4a,5,8-hexahydronaphthalene-3,8'-chromene]-2',5'-dione is sourced from PubChem (CID 132598642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).