(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol

C14H22O7 — CID 163185021

IUPAC(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
SMILESCO[C@]12C[C@@H]3O[C@](C)([C@H]1O)[C@@]1(O2)[C@H](C)O[C@H](O)C[C@@]31OC
InChIInChI=1S/C14H22O7/c1-7-14-11(2)10(16)13(18-4,21-14)5-8(20-11)12(14,17-3)6-9(15)19-7/h7-10,15-16H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13-,14-/m0/s1
InChIKeyIKYAAPKEBRREBQ-OQWAIJLPSA-N
MW302.32 g/mol
LogP-0.47
Rot. Bonds2

About (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol

(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol (PubChem CID 163185021) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol.

Molecular Properties

Compound Name(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
PubChem CID163185021
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
SMILESCO[C@]12C[C@@H]3O[C@](C)([C@H]1O)[C@@]1(O2)[C@H](C)O[C@H](O)C[C@@]31OC
InChIInChI=1S/C14H22O7/c1-7-14-11(2)10(16)13(18-4,21-14)5-8(20-11)12(14,17-3)6-9(15)19-7/h7-10,15-16H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13-,14-/m0/s1
InChIKeyIKYAAPKEBRREBQ-OQWAIJLPSA-N
XLogP-0.47
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol?
The IUPAC name of (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol (CID 163185021) is (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol.
What is the SMILES notation for (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol?
The canonical SMILES for (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol is CO[C@]12C[C@@H]3O[C@](C)([C@H]1O)[C@@]1(O2)[C@H](C)O[C@H](O)C[C@@]31OC.
What is the InChIKey of (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol?
The InChIKey is IKYAAPKEBRREBQ-OQWAIJLPSA-N. The full InChI is InChI=1S/C14H22O7/c1-7-14-11(2)10(16)13(18-4,21-14)5-8(20-11)12(14,17-3)6-9(15)19-7/h7-10,15-16H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13-,14-/m0/s1.
What are the key properties of (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol?
(1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol has a molecular weight of 302.32 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol is sourced from PubChem (CID 163185021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).