4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C16H24Br2O2 — CID 58587089

IUPAC4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=C(C)C1CC2(CBr)C(CBr)CCCC2C(=O)C1OC
InChIInChI=1S/C16H24Br2O2/c1-10(2)12-7-16(9-18)11(8-17)5-4-6-13(16)14(19)15(12)20-3/h11-13,15H,1,4-9H2,2-3H3
InChIKeyJRSVBUYSSPXFNU-UHFFFAOYSA-N
MW408.17 g/mol
LogP4.36
Rot. Bonds4

About 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 58587089) has the molecular formula C16H24Br2O2 and a molecular weight of 408.17 g/mol. Its IUPAC name is 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID58587089
Molecular FormulaC16H24Br2O2
Molecular Weight408.17 g/mol
Exact Mass406.01
IUPAC Name4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC=C(C)C1CC2(CBr)C(CBr)CCCC2C(=O)C1OC
InChIInChI=1S/C16H24Br2O2/c1-10(2)12-7-16(9-18)11(8-17)5-4-6-13(16)14(19)15(12)20-3/h11-13,15H,1,4-9H2,2-3H3
InChIKeyJRSVBUYSSPXFNU-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 58587089) is 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C=C(C)C1CC2(CBr)C(CBr)CCCC2C(=O)C1OC.
What is the InChIKey of 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is JRSVBUYSSPXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O2/c1-10(2)12-7-16(9-18)11(8-17)5-4-6-13(16)14(19)15(12)20-3/h11-13,15H,1,4-9H2,2-3H3.
What are the key properties of 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 408.17 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-bis(bromomethyl)-2-methoxy-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 58587089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).