(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

C28H42O7 — CID 72725084

IUPAC(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILESCO[C@@H]1C/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC1)[C@H](OC)[C@@H](O)[C@@H]2C
InChIInChI=1S/C28H42O7/c1-18-12-11-16-22(32-4)15-9-10-17-23(21-13-7-6-8-14-21)34-27(30)20(3)28(31)26(33-5)24(29)19(2)25(18)35-28/h6-8,11-14,18-20,22-26,29,31H,9-10,15-17H2,1-5H3/b12-11+/t18-,19-,20+,22-,23-,24-,25-,26+,28+/m0/s1
InChIKeyUMCKSSJPMPCENN-GNRFJFGXSA-N
MW490.64 g/mol
LogP4.18
Rot. Bonds3

About (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (PubChem CID 72725084) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one.

Molecular Properties

Compound Name(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
PubChem CID72725084
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILESCO[C@@H]1C/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC1)[C@H](OC)[C@@H](O)[C@@H]2C
InChIInChI=1S/C28H42O7/c1-18-12-11-16-22(32-4)15-9-10-17-23(21-13-7-6-8-14-21)34-27(30)20(3)28(31)26(33-5)24(29)19(2)25(18)35-28/h6-8,11-14,18-20,22-26,29,31H,9-10,15-17H2,1-5H3/b12-11+/t18-,19-,20+,22-,23-,24-,25-,26+,28+/m0/s1
InChIKeyUMCKSSJPMPCENN-GNRFJFGXSA-N
XLogP4.18
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The IUPAC name of (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (CID 72725084) is (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one.
What is the SMILES notation for (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The canonical SMILES for (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one is CO[C@@H]1C/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC1)[C@H](OC)[C@@H](O)[C@@H]2C.
What is the InChIKey of (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
The InChIKey is UMCKSSJPMPCENN-GNRFJFGXSA-N. The full InChI is InChI=1S/C28H42O7/c1-18-12-11-16-22(32-4)15-9-10-17-23(21-13-7-6-8-14-21)34-27(30)20(3)28(31)26(33-5)24(29)19(2)25(18)35-28/h6-8,11-14,18-20,22-26,29,31H,9-10,15-17H2,1-5H3/b12-11+/t18-,19-,20+,22-,23-,24-,25-,26+,28+/m0/s1.
What are the key properties of (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one?
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one has a molecular weight of 490.64 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one is sourced from PubChem (CID 72725084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).