8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

C16H21NO3 — CID 91540736

IUPAC8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESC=CCn1c(O)c2c(c1O)C1CC2C2OC12CC(C)C
InChIInChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-10,13,18-19H,1,5-7H2,2-3H3
InChIKeyAIXJPWDHZIFNRP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.85
Rot. Bonds4

About 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (PubChem CID 91540736) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
PubChem CID91540736
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESC=CCn1c(O)c2c(c1O)C1CC2C2OC12CC(C)C
InChIInChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-10,13,18-19H,1,5-7H2,2-3H3
InChIKeyAIXJPWDHZIFNRP-UHFFFAOYSA-N
XLogP2.85
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The IUPAC name of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (CID 91540736) is 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.
What is the SMILES notation for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The canonical SMILES for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is C=CCn1c(O)c2c(c1O)C1CC2C2OC12CC(C)C.
What is the InChIKey of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The InChIKey is AIXJPWDHZIFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-10,13,18-19H,1,5-7H2,2-3H3.
What are the key properties of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol has a molecular weight of 275.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91540736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).