2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione

C20H24O3 — CID 102413318

IUPAC2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@H](C2=CC(=O)C=CC2=O)C1=O
InChIInChI=1S/C20H24O3/c1-12-6-8-16-14(5-4-10-20(16,2)3)18(19(12)23)15-11-13(21)7-9-17(15)22/h7-9,11-12,14,18H,4-6,10H2,1-3H3/t12-,14+,18+/m1/s1
InChIKeyBSPPKQZRBVVLAB-IAISJRAMSA-N
MW312.41 g/mol
LogP3.60
Rot. Bonds1

About 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione

2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102413318) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102413318
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@H](C2=CC(=O)C=CC2=O)C1=O
InChIInChI=1S/C20H24O3/c1-12-6-8-16-14(5-4-10-20(16,2)3)18(19(12)23)15-11-13(21)7-9-17(15)22/h7-9,11-12,14,18H,4-6,10H2,1-3H3/t12-,14+,18+/m1/s1
InChIKeyBSPPKQZRBVVLAB-IAISJRAMSA-N
XLogP3.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione (CID 102413318) is 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione is C[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@H](C2=CC(=O)C=CC2=O)C1=O.
What is the InChIKey of 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BSPPKQZRBVVLAB-IAISJRAMSA-N. The full InChI is InChI=1S/C20H24O3/c1-12-6-8-16-14(5-4-10-20(16,2)3)18(19(12)23)15-11-13(21)7-9-17(15)22/h7-9,11-12,14,18H,4-6,10H2,1-3H3/t12-,14+,18+/m1/s1.
What are the key properties of 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione?
2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 312.41 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102413318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).