(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol

C29H44O6 — CID 54232150

About (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol

(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol (PubChem CID 54232150) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol.

Molecular Properties

• Compound Name: (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol
• PubChem CID: 54232150
• Molecular Formula: C29H44O6
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.31
• IUPAC Name: (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol
• SMILES: COC1C(C)OC(Oc2c(O)c(C)c3c4c2[C@H](C)CCC4C(C)C[C@@H]3C=C(C)C)C(OC)C1OC
• InChI: InChI=1S/C29H44O6/c1-14(2)12-19-13-16(4)20-11-10-15(3)21-23(20)22(19)17(5)24(30)26(21)35-29-28(33-9)27(32-8)25(31-7)18(6)34-29/h12,15-16,18-20,25,27-30H,10-11,13H2,1-9H3/t15-,16?,18?,19+,20?,25?,27?,28?,29?/m1/s1
• InChIKey: ZUVYWRYGBOACEO-KOPVLRGTSA-N
• XLogP: 5.94
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol?

The IUPAC name of (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol (CID 54232150) is (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol.

What is the SMILES notation for (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol?

The canonical SMILES for (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol is COC1C(C)OC(Oc2c(O)c(C)c3c4c2[C@H](C)CCC4C(C)C[C@@H]3C=C(C)C)C(OC)C1OC.

What is the InChIKey of (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol?

The InChIKey is ZUVYWRYGBOACEO-KOPVLRGTSA-N. The full InChI is InChI=1S/C29H44O6/c1-14(2)12-19-13-16(4)20-11-10-15(3)21-23(20)22(19)17(5)24(30)26(21)35-29-28(33-9)27(32-8)25(31-7)18(6)34-29/h12,15-16,18-20,25,27-30H,10-11,13H2,1-9H3/t15-,16?,18?,19+,20?,25?,27?,28?,29?/m1/s1.

What are the key properties of (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol?

(4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol has a molecular weight of 488.67 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ol is sourced from PubChem (CID 54232150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).