(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

C15H18O5 — CID 45267918

IUPAC(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESC[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@@H]21
InChIInChI=1S/C15H18O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,7,9-12H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12+,15+/m1/s1
InChIKeyZJYZCTMFZPNBLL-XVLXIPNNSA-N
MW278.30 g/mol
LogP1.36
Rot. Bonds

About (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (PubChem CID 45267918) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.

Molecular Properties

Compound Name(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
PubChem CID45267918
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESC[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@@H]21
InChIInChI=1S/C15H18O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,7,9-12H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12+,15+/m1/s1
InChIKeyZJYZCTMFZPNBLL-XVLXIPNNSA-N
XLogP1.36
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The IUPAC name of (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (CID 45267918) is (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.
What is the SMILES notation for (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The canonical SMILES for (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is C[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@@H]21.
What is the InChIKey of (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The InChIKey is ZJYZCTMFZPNBLL-XVLXIPNNSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,7,9-12H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12+,15+/m1/s1.
What are the key properties of (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
(1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione has a molecular weight of 278.30 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is sourced from PubChem (CID 45267918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).