(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol

C20H36O3 — CID 71718554

IUPAC(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC2(O)C[C@@H](C)[C@@H](C1)O2
InChIInChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)18(21)9-6-14(3)11-20(22)12-16(5)19(10-17)23-20/h14-19,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18+,19+,20?/m0/s1
InChIKeyUNUNAUJVYWLNJW-LVGPWCTESA-N
MW324.51 g/mol
LogP4.28
Rot. Bonds1

About (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol

(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol (PubChem CID 71718554) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol.

Molecular Properties

Compound Name(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol
PubChem CID71718554
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC2(O)C[C@@H](C)[C@@H](C1)O2
InChIInChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)18(21)9-6-14(3)11-20(22)12-16(5)19(10-17)23-20/h14-19,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18+,19+,20?/m0/s1
InChIKeyUNUNAUJVYWLNJW-LVGPWCTESA-N
XLogP4.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol?
The IUPAC name of (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol (CID 71718554) is (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol.
What is the SMILES notation for (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol?
The canonical SMILES for (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol is C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC2(O)C[C@@H](C)[C@@H](C1)O2.
What is the InChIKey of (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol?
The InChIKey is UNUNAUJVYWLNJW-LVGPWCTESA-N. The full InChI is InChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)18(21)9-6-14(3)11-20(22)12-16(5)19(10-17)23-20/h14-19,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18+,19+,20?/m0/s1.
What are the key properties of (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol?
(3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol has a molecular weight of 324.51 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R,10R,12R,13R)-3,7,13-trimethyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecane-1,6-diol is sourced from PubChem (CID 71718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).