(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene

C23H22 — CID 165364054

IUPAC(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene
SMILESCc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](C)[C@H](C)C=C4
InChIInChI=1S/C23H22/c1-13-5-7-19-18(15(13)3)9-10-20-21-11-8-17-14(2)4-6-16(23(17)21)12-22(19)20/h4-7,9-10,12-13,15H,8,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyOHSIYFUKLRFUEW-HIFRSBDPSA-N
MW298.43 g/mol
LogP6.17
Rot. Bonds

About (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene

(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene (PubChem CID 165364054) has the molecular formula C23H22 and a molecular weight of 298.43 g/mol. Its IUPAC name is (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene
PubChem CID165364054
Molecular FormulaC23H22
Molecular Weight298.43 g/mol
Exact Mass298.17
IUPAC Name(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene
SMILESCc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](C)[C@H](C)C=C4
InChIInChI=1S/C23H22/c1-13-5-7-19-18(15(13)3)9-10-20-21-11-8-17-14(2)4-6-16(23(17)21)12-22(19)20/h4-7,9-10,12-13,15H,8,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyOHSIYFUKLRFUEW-HIFRSBDPSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene?
The IUPAC name of (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene (CID 165364054) is (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene.
What is the SMILES notation for (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene?
The canonical SMILES for (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene is Cc1ccc2cc3c4c(ccc3c3c2c1CC3)[C@@H](C)[C@H](C)C=C4.
What is the InChIKey of (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene?
The InChIKey is OHSIYFUKLRFUEW-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H22/c1-13-5-7-19-18(15(13)3)9-10-20-21-11-8-17-14(2)4-6-16(23(17)21)12-22(19)20/h4-7,9-10,12-13,15H,8,11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene?
(9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene has a molecular weight of 298.43 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-3,9,10-trimethyl-1,2,9,10-tetrahydrobenzo[j]aceanthrylene is sourced from PubChem (CID 165364054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).