acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol

C20H19BrO3 — CID 71423199

IUPACacetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol
SMILESCC(=O)O.O[C@@H]1c2c(ccc3cc4ccccc4cc23)CC[C@H]1Br
InChIInChI=1S/C18H15BrO.C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;1-2(3)4/h1-6,9-10,16,18,20H,7-8H2;1H3,(H,3,4)/t16-,18+;/m1./s1
InChIKeyBQCBGAIIRIWPMB-CLRXKPRGSA-N
MW387.27 g/mol
LogP4.83
Rot. Bonds

About acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol

acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol (PubChem CID 71423199) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol.

Molecular Properties

Compound Nameacetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol
PubChem CID71423199
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Nameacetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol
SMILESCC(=O)O.O[C@@H]1c2c(ccc3cc4ccccc4cc23)CC[C@H]1Br
InChIInChI=1S/C18H15BrO.C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;1-2(3)4/h1-6,9-10,16,18,20H,7-8H2;1H3,(H,3,4)/t16-,18+;/m1./s1
InChIKeyBQCBGAIIRIWPMB-CLRXKPRGSA-N
XLogP4.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
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1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol
CID 12601821
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
2-(6-methoxy-1,2,3,4-tetrahydrophenanthren-4-yl)acetic acid
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acetic acid;chrysene
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1-(2,3,4-triacetylpentacen-1-yl)ethanone
CID 87274397
acetic acid;2-fluoronaphthalene
CID 174506324
14-thiatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene
CID 10632343
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748
(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
CID 5326482

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol?
The IUPAC name of acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol (CID 71423199) is acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol.
What is the SMILES notation for acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol?
The canonical SMILES for acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol is CC(=O)O.O[C@@H]1c2c(ccc3cc4ccccc4cc23)CC[C@H]1Br.
What is the InChIKey of acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol?
The InChIKey is BQCBGAIIRIWPMB-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H15BrO.C2H4O2/c19-16-8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18(16)20;1-2(3)4/h1-6,9-10,16,18,20H,7-8H2;1H3,(H,3,4)/t16-,18+;/m1./s1.
What are the key properties of acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol?
acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol has a molecular weight of 387.27 g/mol, XLogP of 4.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol is sourced from PubChem (CID 71423199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).