3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C28H32Br2O6 — CID 71515802

IUPAC3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCBr)cc2oc3cc(OCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C28H32Br2O6/c1-16(2)6-8-18-20(34-12-10-29)14-22-25(26(18)31)27(32)24-19(9-7-17(3)4)28(33-5)23(35-13-11-30)15-21(24)36-22/h6-7,14-15,31H,8-13H2,1-5H3
InChIKeyQQQYHQJQXVLXDP-UHFFFAOYSA-N
MW624.37 g/mol
LogP7.23
Rot. Bonds11

About 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 71515802) has the molecular formula C28H32Br2O6 and a molecular weight of 624.37 g/mol. Its IUPAC name is 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID71515802
Molecular FormulaC28H32Br2O6
Molecular Weight624.37 g/mol
Exact Mass622.06
IUPAC Name3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCBr)cc2oc3cc(OCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C28H32Br2O6/c1-16(2)6-8-18-20(34-12-10-29)14-22-25(26(18)31)27(32)24-19(9-7-17(3)4)28(33-5)23(35-13-11-30)15-21(24)36-22/h6-7,14-15,31H,8-13H2,1-5H3
InChIKeyQQQYHQJQXVLXDP-UHFFFAOYSA-N
XLogP7.23
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.37
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515858
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035435
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
CID 71515904
2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine
CID 71516412
2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine
CID 71515902
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 71515968
N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
CID 172677385
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035615
methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
CID 137389705

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 71515802) is 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1c(OCCBr)cc2oc3cc(OCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is QQQYHQJQXVLXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br2O6/c1-16(2)6-8-18-20(34-12-10-29)14-22-25(26(18)31)27(32)24-19(9-7-17(3)4)28(33-5)23(35-13-11-30)15-21(24)36-22/h6-7,14-15,31H,8-13H2,1-5H3.
What are the key properties of 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 624.37 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 71515802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).