(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol

C20H34O4 — CID 122196280

IUPAC(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1
InChIInChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeySMDIJQJOQYXYQB-ITZFYXQLSA-N
MW338.49 g/mol
LogP3.35
Rot. Bonds1

About (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol

(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol (PubChem CID 122196280) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol.

Molecular Properties

Compound Name(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
PubChem CID122196280
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1
InChIInChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,17-,18-,19-,20+/m1/s1
InChIKeySMDIJQJOQYXYQB-ITZFYXQLSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol?
The IUPAC name of (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol (CID 122196280) is (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol.
What is the SMILES notation for (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol?
The canonical SMILES for (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol is C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1.
What is the InChIKey of (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol?
The InChIKey is SMDIJQJOQYXYQB-ITZFYXQLSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol?
(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol has a molecular weight of 338.49 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol is sourced from PubChem (CID 122196280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).