(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one

C28H15Br2FO6 — CID 99692148

IUPAC(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C28H15Br2FO6/c1-27(23(32)13-2-6-17(31)7-3-13)22-18-12-16(30)5-9-21(18)37-26(35)28(22,27)24(33)19-11-14-10-15(29)4-8-20(14)36-25(19)34/h2-12,22H,1H3/t22-,27-,28-/m1/s1
InChIKeyRYBLIVYAASQENC-MWVDVNALSA-N
MW626.23 g/mol
LogP6.23
Rot. Bonds4

About (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one

(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one (PubChem CID 99692148) has the molecular formula C28H15Br2FO6 and a molecular weight of 626.23 g/mol. Its IUPAC name is (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
PubChem CID99692148
Molecular FormulaC28H15Br2FO6
Molecular Weight626.23 g/mol
Exact Mass623.92
IUPAC Name(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
SMILESC[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C28H15Br2FO6/c1-27(23(32)13-2-6-17(31)7-3-13)22-18-12-16(30)5-9-21(18)37-26(35)28(22,27)24(33)19-11-14-10-15(29)4-8-20(14)36-25(19)34/h2-12,22H,1H3/t22-,27-,28-/m1/s1
InChIKeyRYBLIVYAASQENC-MWVDVNALSA-N
XLogP6.23
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.23
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1S,1aR,7bS)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692149
(1R,1aS,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99655410
(1R,1aS,7bS)-1-(4-fluorobenzoyl)-1-methyl-1a-(2-oxochromene-3-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 26314450
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 3803770
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one (CID 99692148) is (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one is C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is RYBLIVYAASQENC-MWVDVNALSA-N. The full InChI is InChI=1S/C28H15Br2FO6/c1-27(23(32)13-2-6-17(31)7-3-13)22-18-12-16(30)5-9-21(18)37-26(35)28(22,27)24(33)19-11-14-10-15(29)4-8-20(14)36-25(19)34/h2-12,22H,1H3/t22-,27-,28-/m1/s1.
What are the key properties of (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one?
(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 626.23 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 99692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).