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

C30H36Br2O6 — CID 71515803

IUPAC3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCCBr)cc2oc3cc(OCCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C30H36Br2O6/c1-18(2)8-10-20-22(36-14-6-12-31)16-24-27(28(20)33)29(34)26-21(11-9-19(3)4)30(35-5)25(17-23(26)38-24)37-15-7-13-32/h8-9,16-17,33H,6-7,10-15H2,1-5H3
InChIKeyMJPOCJAZSVZWHZ-UHFFFAOYSA-N
MW652.42 g/mol
LogP8.01
Rot. Bonds13

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

3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 71515803) has the molecular formula C30H36Br2O6 and a molecular weight of 652.42 g/mol. Its IUPAC name is 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID71515803
Molecular FormulaC30H36Br2O6
Molecular Weight652.42 g/mol
Exact Mass650.09
IUPAC Name3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCCBr)cc2oc3cc(OCCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C30H36Br2O6/c1-18(2)8-10-20-22(36-14-6-12-31)16-24-27(28(20)33)29(34)26-21(11-9-19(3)4)30(35-5)25(17-23(26)38-24)37-15-7-13-32/h8-9,16-17,33H,6-7,10-15H2,1-5H3
InChIKeyMJPOCJAZSVZWHZ-UHFFFAOYSA-N
XLogP8.01
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.42
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 71515803) is 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1c(OCCCBr)cc2oc3cc(OCCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is MJPOCJAZSVZWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Br2O6/c1-18(2)8-10-20-22(36-14-6-12-31)16-24-27(28(20)33)29(34)26-21(11-9-19(3)4)30(35-5)25(17-23(26)38-24)37-15-7-13-32/h8-9,16-17,33H,6-7,10-15H2,1-5H3.
What are the key properties of 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 652.42 g/mol, XLogP of 8.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 71515803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).