(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione

C36H48O16 — CID 139091796

IUPAC(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1
InChIInChI=1S/2C18H24O8/c2*1-17(2)23-12-7(19)5-6-8-9(20)14-15(25-18(3,4)24-14)10(21)13(8)22-11(6)16(12)26-17/h2*6,8,10-16,21H,5H2,1-4H3/t2*6-,8+,10+,11+,12+,13+,14+,15-,16-/m11/s1
InChIKeyYBXZXJJUSRXDQL-FPNKPBDQSA-N
MW736.76 g/mol
LogP-0.11
Rot. Bonds

About (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione

(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione (PubChem CID 139091796) has the molecular formula C36H48O16 and a molecular weight of 736.76 g/mol. Its IUPAC name is (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione.

Molecular Properties

Compound Name(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione
PubChem CID139091796
Molecular FormulaC36H48O16
Molecular Weight736.76 g/mol
Exact Mass736.29
IUPAC Name(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1
InChIInChI=1S/2C18H24O8/c2*1-17(2)23-12-7(19)5-6-8-9(20)14-15(25-18(3,4)24-14)10(21)13(8)22-11(6)16(12)26-17/h2*6,8,10-16,21H,5H2,1-4H3/t2*6-,8+,10+,11+,12+,13+,14+,15-,16-/m11/s1
InChIKeyYBXZXJJUSRXDQL-FPNKPBDQSA-N
XLogP-0.11
TPSA201.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione?
The IUPAC name of (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione (CID 139091796) is (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione.
What is the SMILES notation for (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione?
The canonical SMILES for (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione is CC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@@H](O)[C@H]3O[C@H]4[C@H](CC(=O)[C@@H]5OC(C)(C)O[C@H]45)[C@H]3C(=O)[C@@H]2O1.
What is the InChIKey of (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione?
The InChIKey is YBXZXJJUSRXDQL-FPNKPBDQSA-N. The full InChI is InChI=1S/2C18H24O8/c2*1-17(2)23-12-7(19)5-6-8-9(20)14-15(25-18(3,4)24-14)10(21)13(8)22-11(6)16(12)26-17/h2*6,8,10-16,21H,5H2,1-4H3/t2*6-,8+,10+,11+,12+,13+,14+,15-,16-/m11/s1.
What are the key properties of (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione?
(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione has a molecular weight of 736.76 g/mol, XLogP of -0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione is sourced from PubChem (CID 139091796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).