3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

C20H22Br2O — CID 164577603

IUPAC3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESOC1C(c2cccc3ccccc23)C2CCCCC2CC1(Br)Br
InChIInChI=1S/C20H22Br2O/c21-20(22)12-14-7-2-4-10-16(14)18(19(20)23)17-11-5-8-13-6-1-3-9-15(13)17/h1,3,5-6,8-9,11,14,16,18-19,23H,2,4,7,10,12H2
InChIKeyCDWVGSJZXPKWFW-UHFFFAOYSA-N
MW438.20 g/mol
LogP5.98
Rot. Bonds1

About 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (PubChem CID 164577603) has the molecular formula C20H22Br2O and a molecular weight of 438.20 g/mol. Its IUPAC name is 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
PubChem CID164577603
Molecular FormulaC20H22Br2O
Molecular Weight438.20 g/mol
Exact Mass436.00
IUPAC Name3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESOC1C(c2cccc3ccccc23)C2CCCCC2CC1(Br)Br
InChIInChI=1S/C20H22Br2O/c21-20(22)12-14-7-2-4-10-16(14)18(19(20)23)17-11-5-8-13-6-1-3-9-15(13)17/h1,3,5-6,8-9,11,14,16,18-19,23H,2,4,7,10,12H2
InChIKeyCDWVGSJZXPKWFW-UHFFFAOYSA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.20
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174663110
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
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trans-(1R,2R)-1-naphthalen-1-ylcyclohexane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The IUPAC name of 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (CID 164577603) is 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The canonical SMILES for 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is OC1C(c2cccc3ccccc23)C2CCCCC2CC1(Br)Br.
What is the InChIKey of 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The InChIKey is CDWVGSJZXPKWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2O/c21-20(22)12-14-7-2-4-10-16(14)18(19(20)23)17-11-5-8-13-6-1-3-9-15(13)17/h1,3,5-6,8-9,11,14,16,18-19,23H,2,4,7,10,12H2.
What are the key properties of 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol has a molecular weight of 438.20 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 164577603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).