(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione

C18H16O5 — CID 89338123

IUPAC(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione
SMILESC/C=C1/C(=O)OC(C)(C)[C@H]2Oc3ccc4ccc(=O)oc4c3C12
InChIInChI=1S/C18H16O5/c1-4-10-13-14-11(21-16(13)18(2,3)23-17(10)20)7-5-9-6-8-12(19)22-15(9)14/h4-8,13,16H,1-3H3/b10-4+/t13?,16-/m0/s1
InChIKeyMFDBUYLDXNUOKH-SRJUIAESSA-N
MW312.32 g/mol
LogP2.92
Rot. Bonds

About (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione

(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione (PubChem CID 89338123) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione.

Molecular Properties

Compound Name(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione
PubChem CID89338123
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione
SMILESC/C=C1/C(=O)OC(C)(C)[C@H]2Oc3ccc4ccc(=O)oc4c3C12
InChIInChI=1S/C18H16O5/c1-4-10-13-14-11(21-16(13)18(2,3)23-17(10)20)7-5-9-6-8-12(19)22-15(9)14/h4-8,13,16H,1-3H3/b10-4+/t13?,16-/m0/s1
InChIKeyMFDBUYLDXNUOKH-SRJUIAESSA-N
XLogP2.92
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione?
The IUPAC name of (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione (CID 89338123) is (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione.
What is the SMILES notation for (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione?
The canonical SMILES for (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione is C/C=C1/C(=O)OC(C)(C)[C@H]2Oc3ccc4ccc(=O)oc4c3C12.
What is the InChIKey of (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione?
The InChIKey is MFDBUYLDXNUOKH-SRJUIAESSA-N. The full InChI is InChI=1S/C18H16O5/c1-4-10-13-14-11(21-16(13)18(2,3)23-17(10)20)7-5-9-6-8-12(19)22-15(9)14/h4-8,13,16H,1-3H3/b10-4+/t13?,16-/m0/s1.
What are the key properties of (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione?
(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione has a molecular weight of 312.32 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione is sourced from PubChem (CID 89338123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).