(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C19H28O3 — CID 170702964

IUPAC(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOc1ccccc1CO[C@@H]1C(C)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C19H28O3/c1-13(2)19-11-10-18(4,22-19)17(14(19)3)21-12-15-8-6-7-9-16(15)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t14?,17-,18+,19+/m1/s1
InChIKeyOZXJSQDPLQQMMW-JICJKYNPSA-N
MW304.43 g/mol
LogP4.19
Rot. Bonds5

About (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702964) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702964
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCOc1ccccc1CO[C@@H]1C(C)[C@@]2(C(C)C)CC[C@]1(C)O2
InChIInChI=1S/C19H28O3/c1-13(2)19-11-10-18(4,22-19)17(14(19)3)21-12-15-8-6-7-9-16(15)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t14?,17-,18+,19+/m1/s1
InChIKeyOZXJSQDPLQQMMW-JICJKYNPSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4S)-2-[(2,4-difluorophenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 170702908
(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 170702915
(1S,3S,4S)-3-[(2-methoxyphenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 170702984
(1S,2R,4R,5S)-1-methyl-2,5-bis[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571408
5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
CID 172571482
(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571660
(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
(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571526
methyl 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzoate
CID 172571454
(4R)-2-[(2-methoxyphenyl)methoxy]-4-methyloxolane
CID 155795428
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702964) is (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is COc1ccccc1CO[C@@H]1C(C)[C@@]2(C(C)C)CC[C@]1(C)O2.
What is the InChIKey of (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is OZXJSQDPLQQMMW-JICJKYNPSA-N. The full InChI is InChI=1S/C19H28O3/c1-13(2)19-11-10-18(4,22-19)17(14(19)3)21-12-15-8-6-7-9-16(15)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t14?,17-,18+,19+/m1/s1.
What are the key properties of (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 304.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(2-methoxyphenyl)methoxy]-1,3-dimethyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).