[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C24H34O5 — CID 162962102

IUPAC[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCOC1=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)C)OC2C1OC(C)=O
InChIInChI=1S/C24H34O5/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-20(27-6)22(23(24)29-24)28-19(5)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3
InChIKeyNHRZKPRMGXJSET-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.98
Rot. Bonds10

About [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 162962102) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID162962102
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCOC1=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)C)OC2C1OC(C)=O
InChIInChI=1S/C24H34O5/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-20(27-6)22(23(24)29-24)28-19(5)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3
InChIKeyNHRZKPRMGXJSET-UHFFFAOYSA-N
XLogP4.98
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(1R,6R)-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596209
(1R,2R,6R)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596207
(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596208
yanuthone X2
CID 121596210
(1R,2S,6R)-3-methoxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596222
yanuthone K
CID 139585206
yanuthone M
CID 139585209
(1R,5S,6R)-5-hydroxy-4-methoxy-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139586301
yanuthone L
CID 139587333
Peniginsengin E
CID 139590756
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
CID 11381150
diethyl (E)-5-acetyloxy-3-methoxy-5-propanoylhex-2-enedioate
CID 16007273

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 162962102) is [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is COC1=CC(=O)C2(CC=C(C)CCC=C(C)CCC=C(C)C)OC2C1OC(C)=O.
What is the InChIKey of [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is NHRZKPRMGXJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-20(27-6)22(23(24)29-24)28-19(5)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3.
What are the key properties of [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 162962102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).