(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one

C28H42O8 — CID 15978737

IUPAC(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](c1ccccc1)CCC[C@@H](OC)[C@H](OC)/C=C\[C@@H]2C
InChIInChI=1S/C28H42O8/c1-17-15-16-23(33-5)22(32-4)14-10-13-21(20-11-8-7-9-12-20)35-27(30)19(3)28(31)26(34-6)24(29)18(2)25(17)36-28/h7-9,11-12,15-19,21-26,29,31H,10,13-14H2,1-6H3/b16-15-/t17-,18-,19+,21+,22+,23+,24-,25-,26+,28+/m0/s1
InChIKeyZGPRZYFZXBKXKL-PLOAOJSPSA-N
MW506.64 g/mol
LogP3.41
Rot. Bonds4

About (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one

(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one (PubChem CID 15978737) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one
PubChem CID15978737
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](c1ccccc1)CCC[C@@H](OC)[C@H](OC)/C=C\[C@@H]2C
InChIInChI=1S/C28H42O8/c1-17-15-16-23(33-5)22(32-4)14-10-13-21(20-11-8-7-9-12-20)35-27(30)19(3)28(31)26(34-6)24(29)18(2)25(17)36-28/h7-9,11-12,15-19,21-26,29,31H,10,13-14H2,1-6H3/b16-15-/t17-,18-,19+,21+,22+,23+,24-,25-,26+,28+/m0/s1
InChIKeyZGPRZYFZXBKXKL-PLOAOJSPSA-N
XLogP3.41
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one?
The IUPAC name of (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one (CID 15978737) is (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one.
What is the SMILES notation for (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one?
The canonical SMILES for (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one is CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](c1ccccc1)CCC[C@@H](OC)[C@H](OC)/C=C\[C@@H]2C.
What is the InChIKey of (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one?
The InChIKey is ZGPRZYFZXBKXKL-PLOAOJSPSA-N. The full InChI is InChI=1S/C28H42O8/c1-17-15-16-23(33-5)22(32-4)14-10-13-21(20-11-8-7-9-12-20)35-27(30)19(3)28(31)26(34-6)24(29)18(2)25(17)36-28/h7-9,11-12,15-19,21-26,29,31H,10,13-14H2,1-6H3/b16-15-/t17-,18-,19+,21+,22+,23+,24-,25-,26+,28+/m0/s1.
What are the key properties of (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one?
(1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one has a molecular weight of 506.64 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,9R,10R,11E,13S,14S,15S,16S,17R)-1,16-dihydroxy-9,10,17-trimethoxy-2,13,15-trimethyl-5-phenyl-4,18-dioxabicyclo[12.3.1]octadec-11-en-3-one is sourced from PubChem (CID 15978737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).