(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione

C21H24O2 — CID 11381285

IUPAC(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione
SMILESCC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H24O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,11-12,19H,4-5,8-10H2,1-3H3/t19-,21+/m1/s1
InChIKeyBEQLAZCYIMTZCU-CTNGQTDRSA-N
MW308.42 g/mol
LogP4.65
Rot. Bonds

About (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione

(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione (PubChem CID 11381285) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione.

Molecular Properties

Compound Name(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione
PubChem CID11381285
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione
SMILESCC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H24O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,11-12,19H,4-5,8-10H2,1-3H3/t19-,21+/m1/s1
InChIKeyBEQLAZCYIMTZCU-CTNGQTDRSA-N
XLogP4.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione?
The IUPAC name of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione (CID 11381285) is (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione.
What is the SMILES notation for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione?
The canonical SMILES for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione is CC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O.
What is the InChIKey of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione?
The InChIKey is BEQLAZCYIMTZCU-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,11-12,19H,4-5,8-10H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione?
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione has a molecular weight of 308.42 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrobenzo[a]anthracene-8,11-dione is sourced from PubChem (CID 11381285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).