(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol

C32H56O6 — CID 139057879

About (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol

(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol (PubChem CID 139057879) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol.

Molecular Properties

• Compound Name: (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
• PubChem CID: 139057879
• Molecular Formula: C32H56O6
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.41
• IUPAC Name: —
• SMILES: C[C@@H]1CC[C@@H]2CC3(CCC(C)(C)[C@H](O)[C@@H]21)OCCO3.C[C@@H]1CC[C@@H]2C[C@@]3(CCC(C)(C)[C@H](O)[C@@H]21)O[CH-]CO3.[H+]
• InChI: InChI=1S/C16H28O3.C16H27O3/c2*1-11-4-5-12-10-16(18-8-9-19-16)7-6-15(2,3)14(17)13(11)12/h11-14,17H,4-10H2,1-3H3;8,11-14,17H,4-7,9-10H2,1-3H3/q;-1/p+1/t11-,12-,13-,14-;11-,12-,13-,14-,16+/m11/s1
• InChIKey: HQVAXGOLYJTAEU-BNAUOCLOSA-O
• XLogP: 6.20
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol?

The IUPAC name of (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol (CID 139057879) is not available.

What is the SMILES notation for (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol?

The canonical SMILES for (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol is C[C@@H]1CC[C@@H]2CC3(CCC(C)(C)[C@H](O)[C@@H]21)OCCO3.C[C@@H]1CC[C@@H]2C[C@@]3(CCC(C)(C)[C@H](O)[C@@H]21)O[CH-]CO3.[H+].

What is the InChIKey of (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol?

The InChIKey is HQVAXGOLYJTAEU-BNAUOCLOSA-O. The full InChI is InChI=1S/C16H28O3.C16H27O3/c2*1-11-4-5-12-10-16(18-8-9-19-16)7-6-15(2,3)14(17)13(11)12/h11-14,17H,4-10H2,1-3H3;8,11-14,17H,4-7,9-10H2,1-3H3/q;-1/p+1/t11-,12-,13-,14-;11-,12-,13-,14-,16+/m11/s1.

What are the key properties of (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol?

(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol has a molecular weight of 536.79 g/mol, XLogP of 6.20, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol is sourced from PubChem (CID 139057879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).