(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one

C13H18O3 — CID 138525464

IUPAC(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
SMILESO=C1CCC2C[C@@H]3COC[C@]34CC[C@@H](O4)C12
InChIInChI=1S/C13H18O3/c14-10-2-1-8-5-9-6-15-7-13(9)4-3-11(16-13)12(8)10/h8-9,11-12H,1-7H2/t8?,9-,11-,12?,13-/m1/s1
InChIKeyLBRYYXSPAFGGSB-SEJVUDGVSA-N
MW222.28 g/mol
LogP1.55
Rot. Bonds

About (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one

(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one (PubChem CID 138525464) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one.

Molecular Properties

Compound Name(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
PubChem CID138525464
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one
SMILESO=C1CCC2C[C@@H]3COC[C@]34CC[C@@H](O4)C12
InChIInChI=1S/C13H18O3/c14-10-2-1-8-5-9-6-15-7-13(9)4-3-11(16-13)12(8)10/h8-9,11-12H,1-7H2/t8?,9-,11-,12?,13-/m1/s1
InChIKeyLBRYYXSPAFGGSB-SEJVUDGVSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one?
The IUPAC name of (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one (CID 138525464) is (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one.
What is the SMILES notation for (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one?
The canonical SMILES for (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one is O=C1CCC2C[C@@H]3COC[C@]34CC[C@@H](O4)C12.
What is the InChIKey of (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one?
The InChIKey is LBRYYXSPAFGGSB-SEJVUDGVSA-N. The full InChI is InChI=1S/C13H18O3/c14-10-2-1-8-5-9-6-15-7-13(9)4-3-11(16-13)12(8)10/h8-9,11-12H,1-7H2/t8?,9-,11-,12?,13-/m1/s1.
What are the key properties of (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one?
(1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one has a molecular weight of 222.28 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,12R)-3,15-dioxatetracyclo[10.2.1.01,5.07,11]pentadecan-10-one is sourced from PubChem (CID 138525464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).