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

C17H20O4 — CID 102328131

IUPAC(1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione
SMILESC=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC#CCCOC(=O)[C@@H]21
InChIInChI=1S/C17H20O4/c1-3-12-11-13(4-2)15-14(12)16(18)20-9-7-5-6-8-10-21-17(15)19/h3-4,12-15H,1-2,7-11H2/t12-,13+,14-,15+
InChIKeyDEPOTPJTGQHFSK-NMWPEEMBSA-N
MW288.34 g/mol
LogP2.11
Rot. Bonds2

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

(1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione (PubChem CID 102328131) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione.

Molecular Properties

Compound Name(1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione
PubChem CID102328131
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione
SMILESC=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC#CCCOC(=O)[C@@H]21
InChIInChI=1S/C17H20O4/c1-3-12-11-13(4-2)15-14(12)16(18)20-9-7-5-6-8-10-21-17(15)19/h3-4,12-15H,1-2,7-11H2/t12-,13+,14-,15+
InChIKeyDEPOTPJTGQHFSK-NMWPEEMBSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione?
The IUPAC name of (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione (CID 102328131) is (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione.
What is the SMILES notation for (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione?
The canonical SMILES for (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione is C=C[C@@H]1C[C@H](C=C)[C@@H]2C(=O)OCCC#CCCOC(=O)[C@@H]21.
What is the InChIKey of (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione?
The InChIKey is DEPOTPJTGQHFSK-NMWPEEMBSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-12-11-13(4-2)15-14(12)16(18)20-9-7-5-6-8-10-21-17(15)19/h3-4,12-15H,1-2,7-11H2/t12-,13+,14-,15+.
What are the key properties of (1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione?
(1R,12S,13R,15S)-13,15-bis(ethenyl)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione has a molecular weight of 288.34 g/mol, XLogP of 2.11, 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)-3,10-dioxabicyclo[10.3.0]pentadec-6-yne-2,11-dione is sourced from PubChem (CID 102328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).