(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C20H25BrO2 — CID 135029747

IUPAC(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC[C@]1(C)[C@@H](CC=C)C[C@]2(CC=C)C(=O)C=C(Br)[C@H]1C2=O
InChIInChI=1S/C20H25BrO2/c1-5-8-11-19(4)14(9-6-2)13-20(10-7-3)16(22)12-15(21)17(19)18(20)23/h5-7,12,14,17H,1-3,8-11,13H2,4H3/t14-,17-,19+,20+/m0/s1
InChIKeyCCWFPQZYZDODDO-GIPAHHNCSA-N
MW377.32 g/mol
LogP5.16
Rot. Bonds7

About (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135029747) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135029747
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC[C@]1(C)[C@@H](CC=C)C[C@]2(CC=C)C(=O)C=C(Br)[C@H]1C2=O
InChIInChI=1S/C20H25BrO2/c1-5-8-11-19(4)14(9-6-2)13-20(10-7-3)16(22)12-15(21)17(19)18(20)23/h5-7,12,14,17H,1-3,8-11,13H2,4H3/t14-,17-,19+,20+/m0/s1
InChIKeyCCWFPQZYZDODDO-GIPAHHNCSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 135029747) is (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=CCC[C@]1(C)[C@@H](CC=C)C[C@]2(CC=C)C(=O)C=C(Br)[C@H]1C2=O.
What is the InChIKey of (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is CCWFPQZYZDODDO-GIPAHHNCSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-5-8-11-19(4)14(9-6-2)13-20(10-7-3)16(22)12-15(21)17(19)18(20)23/h5-7,12,14,17H,1-3,8-11,13H2,4H3/t14-,17-,19+,20+/m0/s1.
What are the key properties of (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 377.32 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7S)-4-bromo-6-but-3-enyl-6-methyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135029747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).