(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

C18H30O4 — CID 11023317

IUPAC(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1C[C@@H]2O[C@]2(C)C(=O)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C18H30O4/c1-7-20-15(21-8-2)9-10-17(5)13(12(3)4)11-14-18(6,22-14)16(17)19/h13-15H,3,7-11H2,1-2,4-6H3/t13-,14+,17-,18+/m1/s1
InChIKeyATUNCTPMIXEDKQ-NONVJHHQSA-N
MW310.43 g/mol
LogP3.49
Rot. Bonds8

About (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11023317) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11023317
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1C[C@@H]2O[C@]2(C)C(=O)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C18H30O4/c1-7-20-15(21-8-2)9-10-17(5)13(12(3)4)11-14-18(6,22-14)16(17)19/h13-15H,3,7-11H2,1-2,4-6H3/t13-,14+,17-,18+/m1/s1
InChIKeyATUNCTPMIXEDKQ-NONVJHHQSA-N
XLogP3.49
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
CID 10916764
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 101334318
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162658271
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
(2S)-2-(diethoxymethyl)-2-methyloxirane
CID 101417400
[1-methyl-4-(6-methyl-3-oxohepta-1,5-dien-2-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] 3-methylbutanoate
CID 163005365

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 11023317) is (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)[C@H]1C[C@@H]2O[C@]2(C)C(=O)[C@]1(C)CCC(OCC)OCC.
What is the InChIKey of (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ATUNCTPMIXEDKQ-NONVJHHQSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-20-15(21-8-2)9-10-17(5)13(12(3)4)11-14-18(6,22-14)16(17)19/h13-15H,3,7-11H2,1-2,4-6H3/t13-,14+,17-,18+/m1/s1.
What are the key properties of (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 310.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S)-3-(3,3-diethoxypropyl)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11023317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).