(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one

C13H14O5 — CID 162867861

IUPAC(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
SMILESCC=C1C(=O)O[C@]23C=C[C@@H]4C[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/t6-,8+,9-,10+,12-,13+/m1/s1
InChIKeyDWWKELQVGKIHDR-FRNIAZDDSA-N
MW250.25 g/mol
LogP0.49
Rot. Bonds

About (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one

(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one (PubChem CID 162867861) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one.

Molecular Properties

Compound Name(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
PubChem CID162867861
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
SMILESCC=C1C(=O)O[C@]23C=C[C@@H]4C[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/t6-,8+,9-,10+,12-,13+/m1/s1
InChIKeyDWWKELQVGKIHDR-FRNIAZDDSA-N
XLogP0.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one?
The IUPAC name of (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one (CID 162867861) is (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one.
What is the SMILES notation for (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one?
The canonical SMILES for (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one is CC=C1C(=O)O[C@]23C=C[C@@H]4C[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43.
What is the InChIKey of (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one?
The InChIKey is DWWKELQVGKIHDR-FRNIAZDDSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/t6-,8+,9-,10+,12-,13+/m1/s1.
What are the key properties of (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one?
(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one has a molecular weight of 250.25 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one is sourced from PubChem (CID 162867861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).