(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione

C15H20O7 — CID 45269136

IUPAC(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
SMILESC[C@@H]1CC[C@@]2(O)[C@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13-,14+,15-/m1/s1
InChIKeyBKIWFOHCRIPCJO-GZBKFDHQSA-N
MW312.32 g/mol
LogP-0.88
Rot. Bonds

About (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione

(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione (PubChem CID 45269136) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione.

Molecular Properties

Compound Name(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
PubChem CID45269136
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
SMILESC[C@@H]1CC[C@@]2(O)[C@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13-,14+,15-/m1/s1
InChIKeyBKIWFOHCRIPCJO-GZBKFDHQSA-N
XLogP-0.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione?
The IUPAC name of (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione (CID 45269136) is (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione.
What is the SMILES notation for (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione?
The canonical SMILES for (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione is C[C@@H]1CC[C@@]2(O)[C@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione?
The InChIKey is BKIWFOHCRIPCJO-GZBKFDHQSA-N. The full InChI is InChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione?
(1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione has a molecular weight of 312.32 g/mol, XLogP of -0.88, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione is sourced from PubChem (CID 45269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).