(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone

C18H10O4 — CID 11011714

IUPAC(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@H]1[C@@H](C2=O)[C@H]2C=C[C@@H]1C2=O
InChIInChI=1S/C18H10O4/c19-15-9-5-6-10(15)12-11(9)13-14(18(12)22)17(21)8-4-2-1-3-7(8)16(13)20/h1-6,9-12H/t9-,10+,11+,12-/m0/s1
InChIKeyGYTUZGBEECDCQJ-QCNOEVLYSA-N
MW290.27 g/mol
LogP1.56
Rot. Bonds

About (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone

(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone (PubChem CID 11011714) has the molecular formula C18H10O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone.

Molecular Properties

Compound Name(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone
PubChem CID11011714
Molecular FormulaC18H10O4
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@H]1[C@@H](C2=O)[C@H]2C=C[C@@H]1C2=O
InChIInChI=1S/C18H10O4/c19-15-9-5-6-10(15)12-11(9)13-14(18(12)22)17(21)8-4-2-1-3-7(8)16(13)20/h1-6,9-12H/t9-,10+,11+,12-/m0/s1
InChIKeyGYTUZGBEECDCQJ-QCNOEVLYSA-N
XLogP1.56
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone?
The IUPAC name of (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone (CID 11011714) is (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone.
What is the SMILES notation for (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone?
The canonical SMILES for (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone is O=C1C2=C(C(=O)c3ccccc31)[C@H]1[C@@H](C2=O)[C@H]2C=C[C@@H]1C2=O.
What is the InChIKey of (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone?
The InChIKey is GYTUZGBEECDCQJ-QCNOEVLYSA-N. The full InChI is InChI=1S/C18H10O4/c19-15-9-5-6-10(15)12-11(9)13-14(18(12)22)17(21)8-4-2-1-3-7(8)16(13)20/h1-6,9-12H/t9-,10+,11+,12-/m0/s1.
What are the key properties of (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone?
(1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone has a molecular weight of 290.27 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14R,15R)-pentacyclo[13.2.1.02,14.03,12.05,10]octadeca-3(12),5,7,9,16-pentaene-4,11,13,18-tetrone is sourced from PubChem (CID 11011714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).