1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one

C30H27NO8 — CID 14886046

IUPAC1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one
SMILESCOc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(OC)cc2[nH]c3c(OC)c(O)ccc3c(=O)c2c1O
InChIInChI=1S/C30H27NO8/c1-14(2)10-18(17-11-15-6-9-24(33)39-21(15)13-22(17)36-3)25-23(37-4)12-19-26(29(25)35)28(34)16-7-8-20(32)30(38-5)27(16)31-19/h6-13,18,32,35H,1-5H3,(H,31,34)
InChIKeyBUGYRWXAPBSPAH-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.32
Rot. Bonds6

About 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one

1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one (PubChem CID 14886046) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one.

Molecular Properties

Compound Name1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one
PubChem CID14886046
Molecular FormulaC30H27NO8
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one
SMILESCOc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(OC)cc2[nH]c3c(OC)c(O)ccc3c(=O)c2c1O
InChIInChI=1S/C30H27NO8/c1-14(2)10-18(17-11-15-6-9-24(33)39-21(15)13-22(17)36-3)25-23(37-4)12-19-26(29(25)35)28(34)16-7-8-20(32)30(38-5)27(16)31-19/h6-13,18,32,35H,1-5H3,(H,31,34)
InChIKeyBUGYRWXAPBSPAH-UHFFFAOYSA-N
XLogP5.32
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one?
The IUPAC name of 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one (CID 14886046) is 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one.
What is the SMILES notation for 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one?
The canonical SMILES for 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one is COc1cc2oc(=O)ccc2cc1C(C=C(C)C)c1c(OC)cc2[nH]c3c(OC)c(O)ccc3c(=O)c2c1O.
What is the InChIKey of 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one?
The InChIKey is BUGYRWXAPBSPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-14(2)10-18(17-11-15-6-9-24(33)39-21(15)13-22(17)36-3)25-23(37-4)12-19-26(29(25)35)28(34)16-7-8-20(32)30(38-5)27(16)31-19/h6-13,18,32,35H,1-5H3,(H,31,34).
What are the key properties of 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one?
1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one has a molecular weight of 529.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-3,5-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10H-acridin-9-one is sourced from PubChem (CID 14886046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).