2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione

C30H26O8 — CID 12541627

IUPAC2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C(c1ccc(OC)cc1)c1cc(O)c(OC)cc1OC2c1ccc(OC)cc1
InChIInChI=1S/C30H26O8/c1-34-18-9-5-16(6-10-18)26-20-13-21(31)24(36-3)15-23(20)38-30(17-7-11-19(35-2)12-8-17)27-22(32)14-25(37-4)29(33)28(26)27/h5-15,26,30-31H,1-4H3
InChIKeySLDXVXWMULCLJG-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.66
Rot. Bonds6

About 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione

2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione (PubChem CID 12541627) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione.

Molecular Properties

Compound Name2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione
PubChem CID12541627
Molecular FormulaC30H26O8
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C(c1ccc(OC)cc1)c1cc(O)c(OC)cc1OC2c1ccc(OC)cc1
InChIInChI=1S/C30H26O8/c1-34-18-9-5-16(6-10-18)26-20-13-21(31)24(36-3)15-23(20)38-30(17-7-11-19(35-2)12-8-17)27-22(32)14-25(37-4)29(33)28(26)27/h5-15,26,30-31H,1-4H3
InChIKeySLDXVXWMULCLJG-UHFFFAOYSA-N
XLogP4.66
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 5314855
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318
6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)chromen-4-one
CID 54273981
(3E)-3-benzylidene-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 70356611
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378
4,5-dihydroxy-7-methoxy-2-phenyl-4H-chromen-3-one
CID 69045097
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
CID 129410506
8-(cyclopropylmethyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 175366050
6-hydroxy-3-[(3-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)chromen-4-one
CID 54469288
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
6,10,18,22-tetraethoxy-2,8,14,20-tetrakis(4-methoxyphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaene-4,12,16,24-tetrol
CID 89137797

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione?
The IUPAC name of 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione (CID 12541627) is 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione.
What is the SMILES notation for 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione?
The canonical SMILES for 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione is COC1=CC(=O)C2=C(C1=O)C(c1ccc(OC)cc1)c1cc(O)c(OC)cc1OC2c1ccc(OC)cc1.
What is the InChIKey of 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione?
The InChIKey is SLDXVXWMULCLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8/c1-34-18-9-5-16(6-10-18)26-20-13-21(31)24(36-3)15-23(20)38-30(17-7-11-19(35-2)12-8-17)27-22(32)14-25(37-4)29(33)28(26)27/h5-15,26,30-31H,1-4H3.
What are the key properties of 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione?
2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione has a molecular weight of 514.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,9-dimethoxy-6,11-bis(4-methoxyphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-7,10-dione is sourced from PubChem (CID 12541627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).