(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one

C21H36O6 — CID 11199976

IUPAC(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
SMILESCCCCCC[C@H](OCOC)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1
InChIInChI=1S/C21H36O6/c1-5-6-7-8-10-16(24-15-23-4)17-11-9-12-18-19(13-14-20(22)25-17)27-21(2,3)26-18/h9,12,16-19H,5-8,10-11,13-15H2,1-4H3/b12-9+/t16-,17-,18+,19+/m0/s1
InChIKeyPZJVRLXYVZDJOX-WTUHJVBQSA-N
MW384.51 g/mol
LogP4.12
Rot. Bonds9

About (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one

(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one (PubChem CID 11199976) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one.

Molecular Properties

Compound Name(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
PubChem CID11199976
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
SMILESCCCCCC[C@H](OCOC)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1
InChIInChI=1S/C21H36O6/c1-5-6-7-8-10-16(24-15-23-4)17-11-9-12-18-19(13-14-20(22)25-17)27-21(2,3)26-18/h9,12,16-19H,5-8,10-11,13-15H2,1-4H3/b12-9+/t16-,17-,18+,19+/m0/s1
InChIKeyPZJVRLXYVZDJOX-WTUHJVBQSA-N
XLogP4.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S,4Z,7R)-2-[(1S)-1-(2-methoxyethoxymethoxy)heptyl]-6,7-bis(phenylmethoxy)-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 177384739
(5R,8E,11S)-5-(methoxymethoxy)-11-[(3R)-3-(methoxymethoxy)-3-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]propyl]-1-oxacycloundec-8-en-2-one
CID 11714479
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-hydroxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
CID 44603583
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5R)-5-[(2S,5S)-5-[(1R)-3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypropyl]oxolan-2-yl]oxolan-2-one
CID 10671431
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The IUPAC name of (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one (CID 11199976) is (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one.
What is the SMILES notation for (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The canonical SMILES for (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one is CCCCCC[C@H](OCOC)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1.
What is the InChIKey of (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The InChIKey is PZJVRLXYVZDJOX-WTUHJVBQSA-N. The full InChI is InChI=1S/C21H36O6/c1-5-6-7-8-10-16(24-15-23-4)17-11-9-12-18-19(13-14-20(22)25-17)27-21(2,3)26-18/h9,12,16-19H,5-8,10-11,13-15H2,1-4H3/b12-9+/t16-,17-,18+,19+/m0/s1.
What are the key properties of (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one has a molecular weight of 384.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one is sourced from PubChem (CID 11199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).