(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione

C20H26O3 — CID 58231613

IUPAC(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)[C@@H]3CCC(C)=C[C@@H]23)C1=O
InChIInChI=1S/C20H26O3/c1-4-5-6-7-14-11-17(21)18-16-10-12(2)8-9-15(16)13(3)23-20(18)19(14)22/h10-11,13,15-16H,4-9H2,1-3H3/t13?,15-,16+/m0/s1
InChIKeyGQBUDZUXZBARAL-PXWJKWRZSA-N
MW314.43 g/mol
LogP4.29
Rot. Bonds4

About (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione

(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione (PubChem CID 58231613) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione.

Molecular Properties

Compound Name(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione
PubChem CID58231613
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)[C@@H]3CCC(C)=C[C@@H]23)C1=O
InChIInChI=1S/C20H26O3/c1-4-5-6-7-14-11-17(21)18-16-10-12(2)8-9-15(16)13(3)23-20(18)19(14)22/h10-11,13,15-16H,4-9H2,1-3H3/t13?,15-,16+/m0/s1
InChIKeyGQBUDZUXZBARAL-PXWJKWRZSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione?
The IUPAC name of (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione (CID 58231613) is (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione.
What is the SMILES notation for (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione?
The canonical SMILES for (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione is CCCCCC1=CC(=O)C2=C(OC(C)[C@@H]3CCC(C)=C[C@@H]23)C1=O.
What is the InChIKey of (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione?
The InChIKey is GQBUDZUXZBARAL-PXWJKWRZSA-N. The full InChI is InChI=1S/C20H26O3/c1-4-5-6-7-14-11-17(21)18-16-10-12(2)8-9-15(16)13(3)23-20(18)19(14)22/h10-11,13,15-16H,4-9H2,1-3H3/t13?,15-,16+/m0/s1.
What are the key properties of (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione?
(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione has a molecular weight of 314.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione is sourced from PubChem (CID 58231613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).