(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

C15H22O7 — CID 73352408

IUPAC(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILESC[C@@H]1CC[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@@]3(CO)[C@@]4(C)O
InChIInChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1
InChIKeyNBNBQHLNNLPHLN-YZLMLSIOSA-N
MW314.33 g/mol
LogP-1.09
Rot. Bonds1

About (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one

(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one (PubChem CID 73352408) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID73352408
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
SMILESC[C@@H]1CC[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@@]3(CO)[C@@]4(C)O
InChIInChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1
InChIKeyNBNBQHLNNLPHLN-YZLMLSIOSA-N
XLogP-1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The IUPAC name of (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one (CID 73352408) is (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one.
What is the SMILES notation for (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The canonical SMILES for (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one is C[C@@H]1CC[C@@]23O[C@@]4(O)C[C@@]12[C@@H](O)C(=O)OC[C@@]3(CO)[C@@]4(C)O.
What is the InChIKey of (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
The InChIKey is NBNBQHLNNLPHLN-YZLMLSIOSA-N. The full InChI is InChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1.
What are the key properties of (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one?
(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one has a molecular weight of 314.33 g/mol, XLogP of -1.09, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one is sourced from PubChem (CID 73352408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).