(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol

C13H20O7 — CID 11778838

IUPAC(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol
SMILESCC1(C)O[C@H]2O[C@@H]3C(O)C4OCCCC4(O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O7/c1-12(2)18-9-8-7(17-11(9)20-12)6(14)10-13(15,19-8)4-3-5-16-10/h6-11,14-15H,3-5H2,1-2H3/t6?,7-,8+,9-,10?,11-,13?/m1/s1
InChIKeyHTDOTQCFXZFAMV-KJSMIZATSA-N
MW288.30 g/mol
LogP-0.51
Rot. Bonds

About (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol

(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol (PubChem CID 11778838) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol.

Molecular Properties

Compound Name(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol
PubChem CID11778838
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol
SMILESCC1(C)O[C@H]2O[C@@H]3C(O)C4OCCCC4(O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O7/c1-12(2)18-9-8-7(17-11(9)20-12)6(14)10-13(15,19-8)4-3-5-16-10/h6-11,14-15H,3-5H2,1-2H3/t6?,7-,8+,9-,10?,11-,13?/m1/s1
InChIKeyHTDOTQCFXZFAMV-KJSMIZATSA-N
XLogP-0.51
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol?
The IUPAC name of (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol (CID 11778838) is (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol.
What is the SMILES notation for (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol?
The canonical SMILES for (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol is CC1(C)O[C@H]2O[C@@H]3C(O)C4OCCCC4(O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol?
The InChIKey is HTDOTQCFXZFAMV-KJSMIZATSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(2)18-9-8-7(17-11(9)20-12)6(14)10-13(15,19-8)4-3-5-16-10/h6-11,14-15H,3-5H2,1-2H3/t6?,7-,8+,9-,10?,11-,13?/m1/s1.
What are the key properties of (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol?
(1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol has a molecular weight of 288.30 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecane-2,8-diol is sourced from PubChem (CID 11778838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).