prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate

C31H46O3 — CID 144908720

About prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate

prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate (PubChem CID 144908720) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
• PubChem CID: 144908720
• Molecular Formula: C31H46O3
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.34
• IUPAC Name: prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
• SMILES: C#CCOC(=O)C12CCC(C)CC1C1=CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
• InChI: InChI=1S/C31H46O3/c1-7-18-34-27(33)31-16-10-20(2)19-23(31)21-8-9-25-29(5,22(21)11-17-31)14-12-24-28(3,4)26(32)13-15-30(24,25)6/h1,8,20,22-26,32H,9-19H2,2-6H3
• InChIKey: AMAKDSJDAPCAAJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate?

The IUPAC name of prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate (CID 144908720) is prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate.

What is the SMILES notation for prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate?

The canonical SMILES for prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate is C#CCOC(=O)C12CCC(C)CC1C1=CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2.

What is the InChIKey of prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate?

The InChIKey is AMAKDSJDAPCAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-7-18-34-27(33)31-16-10-20(2)19-23(31)21-8-9-25-29(5,22(21)11-17-31)14-12-24-28(3,4)26(32)13-15-30(24,25)6/h1,8,20,22-26,32H,9-19H2,2-6H3.

What are the key properties of prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate?

prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate has a molecular weight of 466.71 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate is sourced from PubChem (CID 144908720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).