(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one

C18H30O4 — CID 10244894

IUPAC(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
SMILESCC[C@@H]1OC(=O)CCCCCCC/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21
InChIInChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18-19,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKeyHHGGSGYLANSCRF-RAETWKFMSA-N
MW310.43 g/mol
LogP2.97
Rot. Bonds1

About (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one

(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one (PubChem CID 10244894) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one.

Molecular Properties

Compound Name(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
PubChem CID10244894
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
SMILESCC[C@@H]1OC(=O)CCCCCCC/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21
InChIInChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18-19,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKeyHHGGSGYLANSCRF-RAETWKFMSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one?
The IUPAC name of (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one (CID 10244894) is (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one.
What is the SMILES notation for (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one?
The canonical SMILES for (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one is CC[C@@H]1OC(=O)CCCCCCC/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21.
What is the InChIKey of (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one?
The InChIKey is HHGGSGYLANSCRF-RAETWKFMSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18-19,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one?
(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one has a molecular weight of 310.43 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one is sourced from PubChem (CID 10244894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).