3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene

C34H58O2 — CID 20696500

About 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene

3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene (PubChem CID 20696500) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene.

Molecular Properties

• Compound Name: 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene
• PubChem CID: 20696500
• Molecular Formula: C34H58O2
• Molecular Weight: 498.84 g/mol
• Exact Mass: 498.44
• IUPAC Name: 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene
• SMILES: COCC1(C)C(OC)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CC(C)(C)C3(C)CCC21C
• InChI: InChI=1S/C34H58O2/c1-28(2)20-24-23-12-13-26-30(5)16-15-27(36-11)31(6,22-35-10)25(30)14-17-34(26,9)33(23,8)19-18-32(24,7)29(3,4)21-28/h12,24-27H,13-22H2,1-11H3
• InChIKey: GNXYQQTWJOXQSU-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.84
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene?

The IUPAC name of 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene (CID 20696500) is 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene.

What is the SMILES notation for 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene?

The canonical SMILES for 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene is COCC1(C)C(OC)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CC(C)(C)C3(C)CCC21C.

What is the InChIKey of 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene?

The InChIKey is GNXYQQTWJOXQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O2/c1-28(2)20-24-23-12-13-26-30(5)16-15-27(36-11)31(6,22-35-10)25(30)14-17-34(26,9)33(23,8)19-18-32(24,7)29(3,4)21-28/h12,24-27H,13-22H2,1-11H3.

What are the key properties of 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene?

3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene has a molecular weight of 498.84 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene is sourced from PubChem (CID 20696500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).