(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid

C33H52O4 — CID 46937348

About (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid

(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid (PubChem CID 46937348) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid.

Molecular Properties

• Compound Name: (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid
• PubChem CID: 46937348
• Molecular Formula: C33H52O4
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.39
• IUPAC Name: (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C)CC[C@@]3(C(=O)O)C(=CCC4[C@@]5(C)CCC6OC(C)(C)OC[C@@]6(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C33H52O4/c1-27(2)15-16-29(5)17-18-33(26(34)35)21(22(29)19-27)9-10-24-30(6)13-12-25-31(7,20-36-28(3,4)37-25)23(30)11-14-32(24,33)8/h9,22-25H,10-20H2,1-8H3,(H,34,35)/t22?,23?,24?,25?,29-,30+,31+,32-,33+/m1/s1
• InChIKey: UKMCPHKTWARBEJ-PLRUEQLHSA-N
• XLogP: 8.00
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	8.00
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 (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid?

The IUPAC name of (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid (CID 46937348) is (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid.

What is the SMILES notation for (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid?

The canonical SMILES for (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@@]3(C(=O)O)C(=CCC4[C@@]5(C)CCC6OC(C)(C)OC[C@@]6(C)C5CC[C@]43C)C2C1.

What is the InChIKey of (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid?

The InChIKey is UKMCPHKTWARBEJ-PLRUEQLHSA-N. The full InChI is InChI=1S/C33H52O4/c1-27(2)15-16-29(5)17-18-33(26(34)35)21(22(29)19-27)9-10-24-30(6)13-12-25-31(7,20-36-28(3,4)37-25)23(30)11-14-32(24,33)8/h9,22-25H,10-20H2,1-8H3,(H,34,35)/t22?,23?,24?,25?,29-,30+,31+,32-,33+/m1/s1.

What are the key properties of (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid?

(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid has a molecular weight of 512.78 g/mol, XLogP of 8.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid is sourced from PubChem (CID 46937348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).