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

C17H16O5 — CID 53328725

IUPAC(12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESCOC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O
InChIInChI=1S/C17H16O5/c1-20-13-7-6-9-8-12-15(19)14(18)10-4-2-3-5-11(10)16(12)22-17(9)21-13/h2-5,9,13,17H,6-8H2,1H3/t9-,13?,17+/m0/s1
InChIKeyXMKUGXAKXMFOJS-OJGLRQOPSA-N
MW300.31 g/mol
LogP2.31
Rot. Bonds1

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

(12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (PubChem CID 53328725) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (12S,17S)-15-methoxy-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-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
PubChem CID53328725
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione
SMILESCOC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O
InChIInChI=1S/C17H16O5/c1-20-13-7-6-9-8-12-15(19)14(18)10-4-2-3-5-11(10)16(12)22-17(9)21-13/h2-5,9,13,17H,6-8H2,1H3/t9-,13?,17+/m0/s1
InChIKeyXMKUGXAKXMFOJS-OJGLRQOPSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.31
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-methoxy-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-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione (CID 53328725) is (12S,17S)-15-methoxy-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-methoxy-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-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione is COC1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O.
What is the InChIKey of (12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
The InChIKey is XMKUGXAKXMFOJS-OJGLRQOPSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-13-7-6-9-8-12-15(19)14(18)10-4-2-3-5-11(10)16(12)22-17(9)21-13/h2-5,9,13,17H,6-8H2,1H3/t9-,13?,17+/m0/s1.
What are the key properties of (12S,17S)-15-methoxy-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6-tetraene-8,9-dione?
(12S,17S)-15-methoxy-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 300.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,17S)-15-methoxy-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 53328725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).