(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol

C18H16O3 — CID 5326482

IUPAC(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
SMILESO[C@H]1[C@H](O)Cc2c(ccc3cc4ccccc4cc23)[C@H]1O
InChIInChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18+/m1/s1
InChIKeyXKOJNRIIGYARBJ-KURKYZTESA-N
MW280.32 g/mol
LogP2.30
Rot. Bonds

About (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol

(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol (PubChem CID 5326482) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
PubChem CID5326482
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
SMILESO[C@H]1[C@H](O)Cc2c(ccc3cc4ccccc4cc23)[C@H]1O
InChIInChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18+/m1/s1
InChIKeyXKOJNRIIGYARBJ-KURKYZTESA-N
XLogP2.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol
CID 12601821
(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 5287739
11-methyl-16,17-dihydro-15H-cyclopenta[a]phenanthrene-16,17-diol
CID 53463158
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
(1S,2R,3S)-3-amino-1-chloro-1,2,3,4-tetrahydrophenanthren-2-ol
CID 22843614
heptacen-1-ol
CID 150633624
2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane
CID 141353663
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
pentaphene;perylene
CID 159419403
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
1-(1-phenylethenyl)anthracene
CID 18944689

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol?
The IUPAC name of (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol (CID 5326482) is (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol.
What is the SMILES notation for (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol?
The canonical SMILES for (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol is O[C@H]1[C@H](O)Cc2c(ccc3cc4ccccc4cc23)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol?
The InChIKey is XKOJNRIIGYARBJ-KURKYZTESA-N. The full InChI is InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol?
(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol has a molecular weight of 280.32 g/mol, XLogP of 2.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol is sourced from PubChem (CID 5326482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).