(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one

C22H32O8 — CID 25136945

IUPAC(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
SMILESCOC1[C@@H](O)[C@H](O)[C@H]2O[C@]1(O)CCC(=O)OC(c1ccccc1)[C@H](O)[C@H](C)C[C@@H]2C
InChIInChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3/t12-,13+,16-,17+,18+,19+,20?,21?,22-/m1/s1
InChIKeyNZWZEUXOJXVUKT-ZJVAPKSOSA-N
MW424.49 g/mol
LogP0.91
Rot. Bonds2

About (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one

(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one (PubChem CID 25136945) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one.

Molecular Properties

Compound Name(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
PubChem CID25136945
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
SMILESCOC1[C@@H](O)[C@H](O)[C@H]2O[C@]1(O)CCC(=O)OC(c1ccccc1)[C@H](O)[C@H](C)C[C@@H]2C
InChIInChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3/t12-,13+,16-,17+,18+,19+,20?,21?,22-/m1/s1
InChIKeyNZWZEUXOJXVUKT-ZJVAPKSOSA-N
XLogP0.91
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The IUPAC name of (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one (CID 25136945) is (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one.
What is the SMILES notation for (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The canonical SMILES for (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one is COC1[C@@H](O)[C@H](O)[C@H]2O[C@]1(O)CCC(=O)OC(c1ccccc1)[C@H](O)[C@H](C)C[C@@H]2C.
What is the InChIKey of (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The InChIKey is NZWZEUXOJXVUKT-ZJVAPKSOSA-N. The full InChI is InChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3/t12-,13+,16-,17+,18+,19+,20?,21?,22-/m1/s1.
What are the key properties of (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one has a molecular weight of 424.49 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one is sourced from PubChem (CID 25136945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).