(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one

C14H12O3 — CID 101041214

IUPAC(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one
SMILESO=c1c2c(oc3ccccc13)O[C@H]1CCC[C@@H]21
InChIInChI=1S/C14H12O3/c15-13-9-4-1-2-6-11(9)17-14-12(13)8-5-3-7-10(8)16-14/h1-2,4,6,8,10H,3,5,7H2/t8-,10+/m1/s1
InChIKeyDIPFIQPZNNNKNA-SCZZXKLOSA-N
MW228.25 g/mol
LogP2.82
Rot. Bonds

About (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one

(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one (PubChem CID 101041214) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one.

Molecular Properties

Compound Name(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one
PubChem CID101041214
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one
SMILESO=c1c2c(oc3ccccc13)O[C@H]1CCC[C@@H]21
InChIInChI=1S/C14H12O3/c15-13-9-4-1-2-6-11(9)17-14-12(13)8-5-3-7-10(8)16-14/h1-2,4,6,8,10H,3,5,7H2/t8-,10+/m1/s1
InChIKeyDIPFIQPZNNNKNA-SCZZXKLOSA-N
XLogP2.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one?
The IUPAC name of (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one (CID 101041214) is (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one.
What is the SMILES notation for (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one?
The canonical SMILES for (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one is O=c1c2c(oc3ccccc13)O[C@H]1CCC[C@@H]21.
What is the InChIKey of (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one?
The InChIKey is DIPFIQPZNNNKNA-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H12O3/c15-13-9-4-1-2-6-11(9)17-14-12(13)8-5-3-7-10(8)16-14/h1-2,4,6,8,10H,3,5,7H2/t8-,10+/m1/s1.
What are the key properties of (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one?
(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one has a molecular weight of 228.25 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one is sourced from PubChem (CID 101041214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).