(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione

C16H16O6 — CID 101360658

IUPAC(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
SMILESCOc1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1C(=O)OC(=O)[C@H]21
InChIInChI=1S/C16H16O6/c1-16(2)21-12-9-6-7(19-3)4-5-8(9)10-11(13(12)22-16)15(18)20-14(10)17/h4-6,10-13H,1-3H3/t10-,11-,12-,13+/m1/s1
InChIKeyHXSCOOKMJFNPFK-LPWJVIDDSA-N
MW304.30 g/mol
LogP1.68
Rot. Bonds1

About (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione

(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione (PubChem CID 101360658) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione.

Molecular Properties

Compound Name(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
PubChem CID101360658
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione
SMILESCOc1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1C(=O)OC(=O)[C@H]21
InChIInChI=1S/C16H16O6/c1-16(2)21-12-9-6-7(19-3)4-5-8(9)10-11(13(12)22-16)15(18)20-14(10)17/h4-6,10-13H,1-3H3/t10-,11-,12-,13+/m1/s1
InChIKeyHXSCOOKMJFNPFK-LPWJVIDDSA-N
XLogP1.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The IUPAC name of (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione (CID 101360658) is (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione.
What is the SMILES notation for (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The canonical SMILES for (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione is COc1ccc2c(c1)[C@H]1OC(C)(C)O[C@H]1[C@@H]1C(=O)OC(=O)[C@H]21.
What is the InChIKey of (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
The InChIKey is HXSCOOKMJFNPFK-LPWJVIDDSA-N. The full InChI is InChI=1S/C16H16O6/c1-16(2)21-12-9-6-7(19-3)4-5-8(9)10-11(13(12)22-16)15(18)20-14(10)17/h4-6,10-13H,1-3H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione?
(2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione has a molecular weight of 304.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R,11S)-15-methoxy-4,4-dimethyl-3,5,9-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-8,10-dione is sourced from PubChem (CID 101360658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).