(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

C16H26O5 — CID 101479290

IUPAC(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESCOCO[C@@H]1CC[C@H]2/C=C\CCC[C@@H](C)OC(=O)C[C@H]1O2
InChIInChI=1S/C16H26O5/c1-12-6-4-3-5-7-13-8-9-14(19-11-18-2)15(21-13)10-16(17)20-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5-/t12-,13-,14-,15-/m1/s1
InChIKeyLAHDOIWFFNABSQ-NDBFEMSLSA-N
MW298.38 g/mol
LogP2.59
Rot. Bonds3

About (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (PubChem CID 101479290) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.

Molecular Properties

Compound Name(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
PubChem CID101479290
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESCOCO[C@@H]1CC[C@H]2/C=C\CCC[C@@H](C)OC(=O)C[C@H]1O2
InChIInChI=1S/C16H26O5/c1-12-6-4-3-5-7-13-8-9-14(19-11-18-2)15(21-13)10-16(17)20-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5-/t12-,13-,14-,15-/m1/s1
InChIKeyLAHDOIWFFNABSQ-NDBFEMSLSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The IUPAC name of (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (CID 101479290) is (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.
What is the SMILES notation for (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The canonical SMILES for (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is COCO[C@@H]1CC[C@H]2/C=C\CCC[C@@H](C)OC(=O)C[C@H]1O2.
What is the InChIKey of (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The InChIKey is LAHDOIWFFNABSQ-NDBFEMSLSA-N. The full InChI is InChI=1S/C16H26O5/c1-12-6-4-3-5-7-13-8-9-14(19-11-18-2)15(21-13)10-16(17)20-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5-/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
(1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one has a molecular weight of 298.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9Z,11S,14R)-14-(methoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is sourced from PubChem (CID 101479290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).