(1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol

C₂₀H₃₂O₅ — CID 127040859

About (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol

(1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol (PubChem CID 127040859) has the molecular formula C₂₀H₃₂O₅ and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol.

Molecular Properties

• Compound Name: (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol
• PubChem CID: 127040859
• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.47 g/mol
• Exact Mass: 352.22
• IUPAC Name: (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol
• SMILES: C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O
• InChI: InChI=1S/C20H32O5/c1-10-12-6-5-11-7-19(12,9-18(11,4)24)8-13(21)20(25)14(10)15(22)16(23)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,16+,18-,19-,20-/m1/s1
• InChIKey: WESUPDXGCNJRSA-XBQHQJGBSA-N
• XLogP: 0.97
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.47
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol?

The IUPAC name of (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol (CID 127040859) is (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol.

What is the SMILES notation for (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol?

The canonical SMILES for (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol is C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O.

What is the InChIKey of (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol?

The InChIKey is WESUPDXGCNJRSA-XBQHQJGBSA-N. The full InChI is InChI=1S/C20H32O5/c1-10-12-6-5-11-7-19(12,9-18(11,4)24)8-13(21)20(25)14(10)15(22)16(23)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,16+,18-,19-,20-/m1/s1.

What are the key properties of (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol?

(1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol has a molecular weight of 352.47 g/mol, XLogP of 0.97, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol is sourced from PubChem (CID 127040859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127040859 — identifiers, structure, computed properties (public domain)

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