1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol

C20H32Br2O3 — CID 14565458

IUPAC1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol
SMILESCC(C)C1CC(O)C=C2C3C(C)(O)C(O)CC(Br)C3(C)CCC21CBr
InChIInChI=1S/C20H32Br2O3/c1-11(2)13-7-12(23)8-14-17-18(3,5-6-20(13,14)10-21)15(22)9-16(24)19(17,4)25/h8,11-13,15-17,23-25H,5-7,9-10H2,1-4H3
InChIKeyGYAWJQDSSUBDTF-UHFFFAOYSA-N
MW480.28 g/mol
LogP4.03
Rot. Bonds2

About 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol

1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol (PubChem CID 14565458) has the molecular formula C20H32Br2O3 and a molecular weight of 480.28 g/mol. Its IUPAC name is 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol.

Molecular Properties

Compound Name1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol
PubChem CID14565458
Molecular FormulaC20H32Br2O3
Molecular Weight480.28 g/mol
Exact Mass478.07
IUPAC Name1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol
SMILESCC(C)C1CC(O)C=C2C3C(C)(O)C(O)CC(Br)C3(C)CCC21CBr
InChIInChI=1S/C20H32Br2O3/c1-11(2)13-7-12(23)8-14-17-18(3,5-6-20(13,14)10-21)15(22)9-16(24)19(17,4)25/h8,11-13,15-17,23-25H,5-7,9-10H2,1-4H3
InChIKeyGYAWJQDSSUBDTF-UHFFFAOYSA-N
XLogP4.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162945646

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol?
The IUPAC name of 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol (CID 14565458) is 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol.
What is the SMILES notation for 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol?
The canonical SMILES for 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol is CC(C)C1CC(O)C=C2C3C(C)(O)C(O)CC(Br)C3(C)CCC21CBr.
What is the InChIKey of 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol?
The InChIKey is GYAWJQDSSUBDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Br2O3/c1-11(2)13-7-12(23)8-14-17-18(3,5-6-20(13,14)10-21)15(22)9-16(24)19(17,4)25/h8,11-13,15-17,23-25H,5-7,9-10H2,1-4H3.
What are the key properties of 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol?
1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol has a molecular weight of 480.28 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4,6-triol is sourced from PubChem (CID 14565458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).