(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C18H24O4 — CID 170702984

IUPAC(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCOc1ccccc1CO[C@@H]1C(=O)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C18H24O4/c1-12(2)18-10-9-17(3,22-18)16(15(18)19)21-11-13-7-5-6-8-14(13)20-4/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyUFVABSQRTGQCKL-SQNIBIBYSA-N
MW304.39 g/mol
LogP3.13
Rot. Bonds5

About (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 170702984) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID170702984
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCOc1ccccc1CO[C@@H]1C(=O)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C18H24O4/c1-12(2)18-10-9-17(3,22-18)16(15(18)19)21-11-13-7-5-6-8-14(13)20-4/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyUFVABSQRTGQCKL-SQNIBIBYSA-N
XLogP3.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 170702964
(1S,2R,4S)-2-[(2,3-difluorophenyl)methoxy]-1-methyl-3-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 170702842
(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 172571453
(1S,2R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 145185480
(1R,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 98049728
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 54097873
ethane;1-methoxy-2-(propan-2-yloxymethyl)benzene
CID 154665730
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 22418608
(4R)-2-[(2-methoxyphenyl)methoxy]-4-methyloxolane
CID 155795428
5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
CID 172571482

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 170702984) is (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is COc1ccccc1CO[C@@H]1C(=O)[C@@]2(C(C)C)CC[C@]1(C)O2.
What is the InChIKey of (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is UFVABSQRTGQCKL-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)18-10-9-17(3,22-18)16(15(18)19)21-11-13-7-5-6-8-14(13)20-4/h5-8,12,16H,9-11H2,1-4H3/t16-,17+,18+/m1/s1.
What are the key properties of (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170702984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).