(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one

C12H14O3 — CID 10822148

IUPAC(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one
SMILESO=C1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C12H14O3/c13-11-8-5-14-12(15-8)10-7-3-1-6(2-4-7)9(10)11/h1,3,6-10,12H,2,4-5H2/t6-,7+,8+,9-,10+,12+/m0/s1
InChIKeyLCEYKRHKGUWLTJ-VCXOXUAUSA-N
MW206.24 g/mol
LogP1.14
Rot. Bonds

About (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one

(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one (PubChem CID 10822148) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one.

Molecular Properties

Compound Name(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one
PubChem CID10822148
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one
SMILESO=C1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C12H14O3/c13-11-8-5-14-12(15-8)10-7-3-1-6(2-4-7)9(10)11/h1,3,6-10,12H,2,4-5H2/t6-,7+,8+,9-,10+,12+/m0/s1
InChIKeyLCEYKRHKGUWLTJ-VCXOXUAUSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one?
The IUPAC name of (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one (CID 10822148) is (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one.
What is the SMILES notation for (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one?
The canonical SMILES for (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one is O=C1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one?
The InChIKey is LCEYKRHKGUWLTJ-VCXOXUAUSA-N. The full InChI is InChI=1S/C12H14O3/c13-11-8-5-14-12(15-8)10-7-3-1-6(2-4-7)9(10)11/h1,3,6-10,12H,2,4-5H2/t6-,7+,8+,9-,10+,12+/m0/s1.
What are the key properties of (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one?
(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one has a molecular weight of 206.24 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one is sourced from PubChem (CID 10822148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).