(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione

C19H24O4 — CID 102328126

IUPAC(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione
SMILESC=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC(=C)C(=C)CCOC(=O)[C@@H]21
InChIInChI=1S/C19H24O4/c1-5-14-11-15(6-2)17-16(14)18(20)22-9-7-12(3)13(4)8-10-23-19(17)21/h5-6,14-17H,1-4,7-11H2/t14-,15+,16-,17+
InChIKeyUJNNQEWZPMCFBP-WNKDZCFJSA-N
MW316.40 g/mol
LogP3.22
Rot. Bonds2

About (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione

(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione (PubChem CID 102328126) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione.

Molecular Properties

Compound Name(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione
PubChem CID102328126
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione
SMILESC=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC(=C)C(=C)CCOC(=O)[C@@H]21
InChIInChI=1S/C19H24O4/c1-5-14-11-15(6-2)17-16(14)18(20)22-9-7-12(3)13(4)8-10-23-19(17)21/h5-6,14-17H,1-4,7-11H2/t14-,15+,16-,17+
InChIKeyUJNNQEWZPMCFBP-WNKDZCFJSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione?
The IUPAC name of (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione (CID 102328126) is (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione.
What is the SMILES notation for (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione?
The canonical SMILES for (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione is C=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC(=C)C(=C)CCOC(=O)[C@@H]21.
What is the InChIKey of (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione?
The InChIKey is UJNNQEWZPMCFBP-WNKDZCFJSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-14-11-15(6-2)17-16(14)18(20)22-9-7-12(3)13(4)8-10-23-19(17)21/h5-6,14-17H,1-4,7-11H2/t14-,15+,16-,17+.
What are the key properties of (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione?
(1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione has a molecular weight of 316.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,15S)-13,15-bis(ethenyl)-6,7-dimethylidene-3,10-dioxabicyclo[10.3.0]pentadecane-2,11-dione is sourced from PubChem (CID 102328126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).