(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane

C20H34O4 — CID 125033613

IUPAC(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
SMILESCOCOCCCC1=C[C@@]2(C)[C@H](O[C@H]3CCCCO3)C[C@H]1C2(C)C
InChIInChI=1S/C20H34O4/c1-19(2)16-12-17(24-18-9-5-6-11-23-18)20(19,3)13-15(16)8-7-10-22-14-21-4/h13,16-18H,5-12,14H2,1-4H3/t16-,17-,18+,20+/m1/s1
InChIKeyCQTREKVZRJXWPL-XSYGEPLQSA-N
MW338.49 g/mol
LogP4.29
Rot. Bonds8

About (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane

(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane (PubChem CID 125033613) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
PubChem CID125033613
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
SMILESCOCOCCCC1=C[C@@]2(C)[C@H](O[C@H]3CCCCO3)C[C@H]1C2(C)C
InChIInChI=1S/C20H34O4/c1-19(2)16-12-17(24-18-9-5-6-11-23-18)20(19,3)13-15(16)8-7-10-22-14-21-4/h13,16-18H,5-12,14H2,1-4H3/t16-,17-,18+,20+/m1/s1
InChIKeyCQTREKVZRJXWPL-XSYGEPLQSA-N
XLogP4.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S,2R,4R)-5-ethenyl-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
CID 11054490
tert-butyl-dimethyl-[4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-yl]oxysilane
CID 13216827
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one
CID 11069572
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
CID 13216821
3-(oxan-2-yloxymethoxy)propanal
CID 134987354
(1S,4S,5S,8S)-5,8-dimethyl-4-[(2S)-oxan-2-yl]oxytricyclo[6.3.0.01,5]undecan-6-one
CID 124910420
2-methoxyoxepane
CID 24974084
2-[5-(4-bromophenyl)pentoxy]oxane;N-(methoxymethoxymethyl)formamide;2-methoxy-2-methylpropane
CID 143349449
2-[[1-[[diazo-[[7,7-dimethyl-2-(oxan-2-yloxy)-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]methyl]sulfonylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 21217042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane?
The IUPAC name of (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane (CID 125033613) is (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane.
What is the SMILES notation for (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane?
The canonical SMILES for (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane is COCOCCCC1=C[C@@]2(C)[C@H](O[C@H]3CCCCO3)C[C@H]1C2(C)C.
What is the InChIKey of (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane?
The InChIKey is CQTREKVZRJXWPL-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H34O4/c1-19(2)16-12-17(24-18-9-5-6-11-23-18)20(19,3)13-15(16)8-7-10-22-14-21-4/h13,16-18H,5-12,14H2,1-4H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane?
(2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane has a molecular weight of 338.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane is sourced from PubChem (CID 125033613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).