(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione

C21H16O4 — CID 132839453

IUPAC(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione
SMILESCOc1ccc2c(c1)[C@H]1OC3=C(C(=O)c4ccccc4C3=O)[C@H]1CC2
InChIInChI=1S/C21H16O4/c1-24-12-8-6-11-7-9-15-17-18(22)13-4-2-3-5-14(13)19(23)21(17)25-20(15)16(11)10-12/h2-6,8,10,15,20H,7,9H2,1H3/t15-,20+/m1/s1
InChIKeyGZFGYEOOFZKLEC-QRWLVFNGSA-N
MW332.36 g/mol
LogP3.66
Rot. Bonds1

About (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione

(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione (PubChem CID 132839453) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione.

Molecular Properties

Compound Name(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione
PubChem CID132839453
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione
SMILESCOc1ccc2c(c1)[C@H]1OC3=C(C(=O)c4ccccc4C3=O)[C@H]1CC2
InChIInChI=1S/C21H16O4/c1-24-12-8-6-11-7-9-15-17-18(22)13-4-2-3-5-14(13)19(23)21(17)25-20(15)16(11)10-12/h2-6,8,10,15,20H,7,9H2,1H3/t15-,20+/m1/s1
InChIKeyGZFGYEOOFZKLEC-QRWLVFNGSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione?
The IUPAC name of (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione (CID 132839453) is (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione.
What is the SMILES notation for (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione?
The canonical SMILES for (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione is COc1ccc2c(c1)[C@H]1OC3=C(C(=O)c4ccccc4C3=O)[C@H]1CC2.
What is the InChIKey of (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione?
The InChIKey is GZFGYEOOFZKLEC-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H16O4/c1-24-12-8-6-11-7-9-15-17-18(22)13-4-2-3-5-14(13)19(23)21(17)25-20(15)16(11)10-12/h2-6,8,10,15,20H,7,9H2,1H3/t15-,20+/m1/s1.
What are the key properties of (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione?
(1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione has a molecular weight of 332.36 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-16-methoxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,14(19),15,17-heptaene-3,10-dione is sourced from PubChem (CID 132839453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).