(1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol

C₂₀H₃₀O₃ — CID 101316945

About (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol

(1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol (PubChem CID 101316945) has the molecular formula C₂₀H₃₀O₃ and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol.

Molecular Properties

• Compound Name: (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
• PubChem CID: 101316945
• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.22
• IUPAC Name: (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol
• SMILES: C=C1[C@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)C3
• InChI: InChI=1S/C20H30O3/c1-11-8-19-9-13(11)5-6-14(19)12(2)15-7-16(21)18(3,4)20(15,23)17(22)10-19/h8,13-17,21-23H,2,5-7,9-10H2,1,3-4H3/t13-,14+,15-,16+,17-,19-,20+/m1/s1
• InChIKey: BDIVLMKLYRWORT-IGCXGIAKSA-N
• XLogP: 2.81
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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 (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol?

The IUPAC name of (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol (CID 101316945) is (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol.

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

The canonical SMILES for (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol is C=C1[C@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)C3.

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

The InChIKey is BDIVLMKLYRWORT-IGCXGIAKSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-8-19-9-13(11)5-6-14(19)12(2)15-7-16(21)18(3,4)20(15,23)17(22)10-19/h8,13-17,21-23H,2,5-7,9-10H2,1,3-4H3/t13-,14+,15-,16+,17-,19-,20+/m1/s1.

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

(1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol has a molecular weight of 318.46 g/mol, XLogP of 2.81, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,6S,8R,10S,13R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6-triol is sourced from PubChem (CID 101316945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101316945 — identifiers, structure, computed properties (public domain)

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