(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione

C22H36O6 — CID 59923976

IUPAC(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]2C=CCC[C@H]2OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H36O6/c1-11-10-12(2)19(24)14(4)21(26)16-8-6-7-9-17(16)28-22(27)15(5)20(25)13(3)18(11)23/h6,8,11-18,20-21,23,25-26H,7,9-10H2,1-5H3/t11-,12+,13+,14-,15+,16-,17+,18-,20-,21+/m0/s1
InChIKeyVWNCCBLMKGWLCY-DEPSYMKBSA-N
MW396.52 g/mol
LogP2.10
Rot. Bonds

About (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione

(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione (PubChem CID 59923976) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione.

Molecular Properties

Compound Name(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione
PubChem CID59923976
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]2C=CCC[C@H]2OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H36O6/c1-11-10-12(2)19(24)14(4)21(26)16-8-6-7-9-17(16)28-22(27)15(5)20(25)13(3)18(11)23/h6,8,11-18,20-21,23,25-26H,7,9-10H2,1-5H3/t11-,12+,13+,14-,15+,16-,17+,18-,20-,21+/m0/s1
InChIKeyVWNCCBLMKGWLCY-DEPSYMKBSA-N
XLogP2.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione?
The IUPAC name of (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione (CID 59923976) is (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione.
What is the SMILES notation for (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione?
The canonical SMILES for (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]2C=CCC[C@H]2OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione?
The InChIKey is VWNCCBLMKGWLCY-DEPSYMKBSA-N. The full InChI is InChI=1S/C22H36O6/c1-11-10-12(2)19(24)14(4)21(26)16-8-6-7-9-17(16)28-22(27)15(5)20(25)13(3)18(11)23/h6,8,11-18,20-21,23,25-26H,7,9-10H2,1-5H3/t11-,12+,13+,14-,15+,16-,17+,18-,20-,21+/m0/s1.
What are the key properties of (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione?
(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione has a molecular weight of 396.52 g/mol, XLogP of 2.10, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione is sourced from PubChem (CID 59923976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).