3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol

C21H16O — CID 56841770

IUPAC3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
SMILESCc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3
InChIKeyFKOYFTOWMABHKU-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.26
Rot. Bonds

About 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol

3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol (PubChem CID 56841770) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol.

Molecular Properties

Compound Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
PubChem CID56841770
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
SMILESCc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3
InChIKeyFKOYFTOWMABHKU-UHFFFAOYSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(6R,8R,10S)-17-methyl-9-oxahexacyclo[12.6.1.02,12.05,11.08,10.018,21]henicosa-1(21),2(12),3,5(11),13,15,17-heptaene-6,7-diol
CID 21125252
(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene
CID 165364054
3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
CID 3559832
3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
CID 23615499
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
CID 3063315
1,9-dimethylpyren-4-ol
CID 54708781
6-methylpyren-1-ol
CID 59779494
8-methylpentacyclo[8.6.2.02,5.06,18.013,17]octadeca-1(16),2(5),6,8,10(18),11,13(17),14-octaene
CID 123187925
ethane;hexacyclo[9.9.2.02,7.08,22.012,17.018,21]docosa-1,3,5,7,11(22),12,14,16,18(21)-nonaene
CID 91276144
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
3-methylbenzo[j]aceanthrylene
CID 18761
1,6-dimethylpyrene-2,7-diol
CID 11129112

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
The IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol (CID 56841770) is 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol.
What is the SMILES notation for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
The canonical SMILES for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol is Cc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3.
What is the InChIKey of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
The InChIKey is FKOYFTOWMABHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3.
What are the key properties of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol has a molecular weight of 284.36 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol is sourced from PubChem (CID 56841770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).