(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

C17H28O3 — CID 10989629

IUPAC(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCOCOCC1=C[C@H]2[C@H](C(C)C)CC[C@@]2(C)C(=O)CC1
InChIInChI=1S/C17H28O3/c1-12(2)14-7-8-17(3)15(14)9-13(5-6-16(17)18)10-20-11-19-4/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyHKZULFBJZPQMSW-YQQAZPJKSA-N
MW280.41 g/mol
LogP3.58
Rot. Bonds5

About (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (PubChem CID 10989629) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
PubChem CID10989629
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCOCOCC1=C[C@H]2[C@H](C(C)C)CC[C@@]2(C)C(=O)CC1
InChIInChI=1S/C17H28O3/c1-12(2)14-7-8-17(3)15(14)9-13(5-6-16(17)18)10-20-11-19-4/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyHKZULFBJZPQMSW-YQQAZPJKSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
CID 134840484
1-[(1S,2R)-2-[(1R,2S)-2-(methoxymethoxy)-1,3-dimethylcyclopent-3-en-1-yl]cyclopropyl]ethanone
CID 164674985
[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
CID 162975795
7-(Methoxymethyl)-10,11-dimethyltricyclo[7.4.1.01,5]tetradec-7-en-14-one
CID 129308246
(1S,4R)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
CID 11064910
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]-2-prop-2-enylpent-4-en-1-one
CID 16726705
(1S,3S,5S,9R)-3-ethenyl-13-(methoxymethoxy)tricyclo[7.4.1.01,5]tetradeca-6,11-dien-14-one
CID 16726706
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 101251467
(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
CID 101251469
1-[(1S,2S,4S)-2-[1-(methoxymethoxy)prop-2-enyl]-2-bicyclo[2.2.1]hept-5-enyl]pent-4-en-1-one
CID 102318456
(1R,2R,4S,8R,10Z)-2-ethenyl-9-(methoxymethoxy)tricyclo[6.4.2.04,13]tetradeca-5,10-dien-14-one
CID 102318459
(1S)-5-[3-(methoxymethoxy)propyl]-1,7,7-trimethylbicyclo[2.2.1]hept-5-en-2-one
CID 102386658

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The IUPAC name of (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (CID 10989629) is (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.
What is the SMILES notation for (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The canonical SMILES for (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is COCOCC1=C[C@H]2[C@H](C(C)C)CC[C@@]2(C)C(=O)CC1.
What is the InChIKey of (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The InChIKey is HKZULFBJZPQMSW-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)14-7-8-17(3)15(14)9-13(5-6-16(17)18)10-20-11-19-4/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15-,17+/m0/s1.
What are the key properties of (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one has a molecular weight of 280.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is sourced from PubChem (CID 10989629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).