(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one

C16H24O4 — CID 73355091

IUPAC(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
SMILESCCO[C@H]1C=C[C@H]2C/C=C/CC[C@H](C)OC(=O)C[C@@H]1O2
InChIInChI=1S/C16H24O4/c1-3-18-14-10-9-13-8-6-4-5-7-12(2)19-16(17)11-15(14)20-13/h4,6,9-10,12-15H,3,5,7-8,11H2,1-2H3/b6-4+/t12-,13+,14-,15-/m0/s1
InChIKeyIBVQQVWBVNFAHW-DJTFQGMOSA-N
MW280.36 g/mol
LogP2.78
Rot. Bonds2

About (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one

(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one (PubChem CID 73355091) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one.

Molecular Properties

Compound Name(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
PubChem CID73355091
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
SMILESCCO[C@H]1C=C[C@H]2C/C=C/CC[C@H](C)OC(=O)C[C@@H]1O2
InChIInChI=1S/C16H24O4/c1-3-18-14-10-9-13-8-6-4-5-7-12(2)19-16(17)11-15(14)20-13/h4,6,9-10,12-15H,3,5,7-8,11H2,1-2H3/b6-4+/t12-,13+,14-,15-/m0/s1
InChIKeyIBVQQVWBVNFAHW-DJTFQGMOSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one?
The IUPAC name of (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one (CID 73355091) is (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one.
What is the SMILES notation for (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one?
The canonical SMILES for (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one is CCO[C@H]1C=C[C@H]2C/C=C/CC[C@H](C)OC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one?
The InChIKey is IBVQQVWBVNFAHW-DJTFQGMOSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-18-14-10-9-13-8-6-4-5-7-12(2)19-16(17)11-15(14)20-13/h4,6,9-10,12-15H,3,5,7-8,11H2,1-2H3/b6-4+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one?
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one is sourced from PubChem (CID 73355091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).