(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol

C21H18O2 — CID 56612001

IUPAC(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol
SMILESCC1=C2CCc3c2c(cc2c3ccc3ccccc32)[C@H](O)[C@H]1O
InChIInChI=1S/C21H18O2/c1-11-13-8-9-16-15-7-6-12-4-2-3-5-14(12)17(15)10-18(19(13)16)21(23)20(11)22/h2-7,10,20-23H,8-9H2,1H3/t20-,21-/m0/s1
InChIKeyFTCYTLPWERPCGJ-SFTDATJTSA-N
MW302.37 g/mol
LogP4.12
Rot. Bonds

About (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol

(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol (PubChem CID 56612001) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol
PubChem CID56612001
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol
SMILESCC1=C2CCc3c2c(cc2c3ccc3ccccc32)[C@H](O)[C@H]1O
InChIInChI=1S/C21H18O2/c1-11-13-8-9-16-15-7-6-12-4-2-3-5-14(12)17(15)10-18(19(13)16)21(23)20(11)22/h2-7,10,20-23H,8-9H2,1H3/t20-,21-/m0/s1
InChIKeyFTCYTLPWERPCGJ-SFTDATJTSA-N
XLogP4.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
CID 3559832
5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 15011
(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 19487
11-methyl-16,17-dihydro-15H-cyclopenta[a]phenanthrene-16,17-diol
CID 53463158
3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
CID 23615499
(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 23621324
7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
CID 20825162
1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
CID 174521774
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol?
The IUPAC name of (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol (CID 56612001) is (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol.
What is the SMILES notation for (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol?
The canonical SMILES for (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol is CC1=C2CCc3c2c(cc2c3ccc3ccccc32)[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol?
The InChIKey is FTCYTLPWERPCGJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H18O2/c1-11-13-8-9-16-15-7-6-12-4-2-3-5-14(12)17(15)10-18(19(13)16)21(23)20(11)22/h2-7,10,20-23H,8-9H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol?
(4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol has a molecular weight of 302.37 g/mol, XLogP of 4.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methyl-1,2,4,5-tetrahydrobenzo[j]aceanthrylene-4,5-diol is sourced from PubChem (CID 56612001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).