(2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol

C33H52O9 — CID 11786666

About (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol (PubChem CID 11786666) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
• PubChem CID: 11786666
• Molecular Formula: C33H52O9
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.36
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
• SMILES: CCCCCc1cc(OCCOCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
• InChI: InChI=1S/C33H52O9/c1-6-7-8-9-23-19-26(28-24-18-21(2)10-11-25(24)33(4,5)42-27(28)20-23)39-16-14-37-12-13-38-15-17-40-32-31(36)30(35)29(34)22(3)41-32/h18-20,22,24-25,29-32,34-36H,6-17H2,1-5H3/t22-,24?,25?,29-,30+,31+,32+/m0/s1
• InChIKey: YCAAHECJZBHICR-QCXQYCCLSA-N
• XLogP: 4.29
• TPSA: 116.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol (CID 11786666) is (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol is CCCCCc1cc(OCCOCCOCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)OC(C)(C)C1CCC(C)=CC21.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

The InChIKey is YCAAHECJZBHICR-QCXQYCCLSA-N. The full InChI is InChI=1S/C33H52O9/c1-6-7-8-9-23-19-26(28-24-18-21(2)10-11-25(24)33(4,5)42-27(28)20-23)39-16-14-37-12-13-38-15-17-40-32-31(36)30(35)29(34)22(3)41-32/h18-20,22,24-25,29-32,34-36H,6-17H2,1-5H3/t22-,24?,25?,29-,30+,31+,32+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol has a molecular weight of 592.77 g/mol, XLogP of 4.29, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-methyl-6-[2-[2-[2-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11786666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).