1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone

C21H28O3 — CID 159684079

About 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone

1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone (PubChem CID 159684079) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
• PubChem CID: 159684079
• Molecular Formula: C21H28O3
• Molecular Weight: 328.45 g/mol
• Exact Mass: 328.20
• IUPAC Name: 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
• SMILES: CCCc1cc2c(c(O)c1C(C)=O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C21H28O3/c1-6-7-14-11-17-19(20(23)18(14)13(3)22)15-10-12(2)8-9-16(15)21(4,5)24-17/h10-11,15-16,23H,6-9H2,1-5H3/t15-,16-/m1/s1
• InChIKey: MVOJXTZLJQYCQU-HZPDHXFCSA-N
• XLogP: 5.16
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	328.45
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone?

The IUPAC name of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone (CID 159684079) is 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone.

What is the SMILES notation for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone?

The canonical SMILES for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone is CCCc1cc2c(c(O)c1C(C)=O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone?

The InChIKey is MVOJXTZLJQYCQU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28O3/c1-6-7-14-11-17-19(20(23)18(14)13(3)22)15-10-12(2)8-9-16(15)21(4,5)24-17/h10-11,15-16,23H,6-9H2,1-5H3/t15-,16-/m1/s1.

What are the key properties of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone?

1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone has a molecular weight of 328.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone is sourced from PubChem (CID 159684079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).