(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one

C17H24O3 — CID 139045472

IUPAC(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one
SMILESO=C1CCC/C=C/C[C@H]2O[C@@H](CO1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C17H24O3/c18-15-6-4-2-1-3-5-13-16-11-7-8-12(9-11)17(16)14(20-13)10-19-15/h1,3,11-14,16-17H,2,4-10H2/b3-1+/t11-,12+,13+,14-,16+,17-/m0/s1
InChIKeyJCOYCZJBIYGNCA-SIZOUIJDSA-N
MW276.38 g/mol
LogP3.09
Rot. Bonds

About (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one

(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one (PubChem CID 139045472) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one.

Molecular Properties

Compound Name(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one
PubChem CID139045472
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one
SMILESO=C1CCC/C=C/C[C@H]2O[C@@H](CO1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C17H24O3/c18-15-6-4-2-1-3-5-13-16-11-7-8-12(9-11)17(16)14(20-13)10-19-15/h1,3,11-14,16-17H,2,4-10H2/b3-1+/t11-,12+,13+,14-,16+,17-/m0/s1
InChIKeyJCOYCZJBIYGNCA-SIZOUIJDSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.09
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 (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one?
The IUPAC name of (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one (CID 139045472) is (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one.
What is the SMILES notation for (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one?
The canonical SMILES for (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one is O=C1CCC/C=C/C[C@H]2O[C@@H](CO1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one?
The InChIKey is JCOYCZJBIYGNCA-SIZOUIJDSA-N. The full InChI is InChI=1S/C17H24O3/c18-15-6-4-2-1-3-5-13-16-11-7-8-12(9-11)17(16)14(20-13)10-19-15/h1,3,11-14,16-17H,2,4-10H2/b3-1+/t11-,12+,13+,14-,16+,17-/m0/s1.
What are the key properties of (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one?
(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one has a molecular weight of 276.38 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one is sourced from PubChem (CID 139045472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).