(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione

C21H28O3 — CID 11370880

IUPAC(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC=C(C)C[C@@H]23)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyGOZGLSHDDOJPJS-HZPDHXFCSA-N
MW328.45 g/mol
LogP4.68
Rot. Bonds4

About (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione (PubChem CID 11370880) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione
PubChem CID11370880
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC=C(C)C[C@@H]23)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyGOZGLSHDDOJPJS-HZPDHXFCSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.68
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)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione (CID 11370880) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione is CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC=C(C)C[C@@H]23)C1=O.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione?
The InChIKey is GOZGLSHDDOJPJS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione?
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,4-dione is sourced from PubChem (CID 11370880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).