(3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate

C29H53O4- — CID 143728404

About (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate

(3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate (PubChem CID 143728404) has the molecular formula C29H53O4- and a molecular weight of 465.74 g/mol. Its IUPAC name is (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate.

Molecular Properties

• Compound Name: (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate
• PubChem CID: 143728404
• Molecular Formula: C29H53O4-
• Molecular Weight: 465.74 g/mol
• Exact Mass: 465.39
• IUPAC Name: (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate
• SMILES: C=C([O-])[C@H](C)CCCC(C)(O)CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
• InChI: InChI=1S/C29H54O4/c1-20(11-8-15-28(6,32)16-10-13-21(2)24(5)30)12-9-17-29(7)18-14-25-19-26(31)22(3)23(4)27(25)33-29/h20-23,25-27,30-32H,5,8-19H2,1-4,6-7H3/p-1/t20?,21-,22?,23?,25?,26?,27?,28?,29?/m1/s1
• InChIKey: YAWUBTINYKMQOC-AVBRBYOWSA-M
• XLogP: 5.99
• TPSA: 72.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.74
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate?

The IUPAC name of (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate (CID 143728404) is (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate.

What is the SMILES notation for (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate?

The canonical SMILES for (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate is C=C([O-])[C@H](C)CCCC(C)(O)CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1.

What is the InChIKey of (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate?

The InChIKey is YAWUBTINYKMQOC-AVBRBYOWSA-M. The full InChI is InChI=1S/C29H54O4/c1-20(11-8-15-28(6,32)16-10-13-21(2)24(5)30)12-9-17-29(7)18-14-25-19-26(31)22(3)23(4)27(25)33-29/h20-23,25-27,30-32H,5,8-19H2,1-4,6-7H3/p-1/t20?,21-,22?,23?,25?,26?,27?,28?,29?/m1/s1.

What are the key properties of (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate?

(3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate has a molecular weight of 465.74 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate is sourced from PubChem (CID 143728404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).