(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione

C18H18O5 — CID 53328724

IUPAC(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESCCOC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O
InChIInChI=1S/C18H18O5/c1-2-21-14-8-7-10-9-13-16(20)15(19)11-5-3-4-6-12(11)17(13)23-18(10)22-14/h3-6,10,14,18H,2,7-9H2,1H3/t10-,14?,18+/m0/s1
InChIKeyFOIXFFCXNKFBPS-MCEQOLEDSA-N
MW314.34 g/mol
LogP2.70
Rot. Bonds2

About (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione

(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (PubChem CID 53328724) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione.

Molecular Properties

Compound Name(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
PubChem CID53328724
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESCCOC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O
InChIInChI=1S/C18H18O5/c1-2-21-14-8-7-10-9-13-16(20)15(19)11-5-3-4-6-12(11)17(13)23-18(10)22-14/h3-6,10,14,18H,2,7-9H2,1H3/t10-,14?,18+/m0/s1
InChIKeyFOIXFFCXNKFBPS-MCEQOLEDSA-N
XLogP2.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The IUPAC name of (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (CID 53328724) is (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione.
What is the SMILES notation for (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The canonical SMILES for (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione is CCOC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O.
What is the InChIKey of (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The InChIKey is FOIXFFCXNKFBPS-MCEQOLEDSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-21-14-8-7-10-9-13-16(20)15(19)11-5-3-4-6-12(11)17(13)23-18(10)22-14/h3-6,10,14,18H,2,7-9H2,1H3/t10-,14?,18+/m0/s1.
What are the key properties of (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
(12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione has a molecular weight of 314.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,17S)-15-ethoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione is sourced from PubChem (CID 53328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).