(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one

C23H34O5 — CID 10927267

IUPAC(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/[C@H](OCOCCOC)[C@@H]1CCC(C)=C([C@@H]2CC(=C)C(=O)O2)C1(C)C
InChIInChI=1S/C23H34O5/c1-7-8-9-19(27-15-26-13-12-25-6)18-11-10-16(2)21(23(18,4)5)20-14-17(3)22(24)28-20/h7-9,18-20H,1,3,10-15H2,2,4-6H3/b9-8+/t18-,19-,20-/m0/s1
InChIKeyPQRBAJZAEQNIIB-VGZMHKMPSA-N
MW390.52 g/mol
LogP4.36
Rot. Bonds10

About (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one

(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one (PubChem CID 10927267) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one
PubChem CID10927267
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/[C@H](OCOCCOC)[C@@H]1CCC(C)=C([C@@H]2CC(=C)C(=O)O2)C1(C)C
InChIInChI=1S/C23H34O5/c1-7-8-9-19(27-15-26-13-12-25-6)18-11-10-16(2)21(23(18,4)5)20-14-17(3)22(24)28-20/h7-9,18-20H,1,3,10-15H2,2,4-6H3/b9-8+/t18-,19-,20-/m0/s1
InChIKeyPQRBAJZAEQNIIB-VGZMHKMPSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one (CID 10927267) is (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one is C=C/C=C/[C@H](OCOCCOC)[C@@H]1CCC(C)=C([C@@H]2CC(=C)C(=O)O2)C1(C)C.
What is the InChIKey of (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one?
The InChIKey is PQRBAJZAEQNIIB-VGZMHKMPSA-N. The full InChI is InChI=1S/C23H34O5/c1-7-8-9-19(27-15-26-13-12-25-6)18-11-10-16(2)21(23(18,4)5)20-14-17(3)22(24)28-20/h7-9,18-20H,1,3,10-15H2,2,4-6H3/b9-8+/t18-,19-,20-/m0/s1.
What are the key properties of (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one?
(5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one has a molecular weight of 390.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5R)-5-[(1S,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10927267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).