4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

C31H52O3 — CID 18362904

About 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol (PubChem CID 18362904) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol.

Molecular Properties

• Compound Name: 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
• PubChem CID: 18362904
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
• SMILES: COCC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CC(O)C3(C)CCC21C
• InChI: InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(32)29(5,19-34-8)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(33)18-26/h9,21-25,32-33H,10-19H2,1-8H3
• InChIKey: ZSUBCOMYNQZKKX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
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 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?

The IUPAC name of 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol (CID 18362904) is 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol.

What is the SMILES notation for 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?

The canonical SMILES for 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol is COCC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CC(O)C3(C)CCC21C.

What is the InChIKey of 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?

The InChIKey is ZSUBCOMYNQZKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(32)29(5,19-34-8)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(33)18-26/h9,21-25,32-33H,10-19H2,1-8H3.

What are the key properties of 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?

4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol has a molecular weight of 472.75 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol is sourced from PubChem (CID 18362904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).