(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate

C18H25O4- — CID 7410046

IUPAC(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1C[C@H](CC(=O)[O-])[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H26O4/c1-18(2)12-14(8-9-22-18)15(11-17(19)20)10-13-6-4-5-7-16(13)21-3/h4-7,14-15H,8-12H2,1-3H3,(H,19,20)/p-1/t14-,15-/m1/s1
InChIKeyQJIWYGNJXDMZRQ-HUUCEWRRSA-M
MW305.39 g/mol
LogP2.20
Rot. Bonds6

About (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate

(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate (PubChem CID 7410046) has the molecular formula C18H25O4- and a molecular weight of 305.39 g/mol. Its IUPAC name is (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate
PubChem CID7410046
Molecular FormulaC18H25O4-
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1C[C@H](CC(=O)[O-])[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C18H26O4/c1-18(2)12-14(8-9-22-18)15(11-17(19)20)10-13-6-4-5-7-16(13)21-3/h4-7,14-15H,8-12H2,1-3H3,(H,19,20)/p-1/t14-,15-/m1/s1
InChIKeyQJIWYGNJXDMZRQ-HUUCEWRRSA-M
XLogP2.20
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate with MolForge

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Related Compounds

2-(2-methoxyphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
CID 79909956
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1119799
1-cyclopropyl-3-(2-methoxyphenyl)propane-1,2-diol
CID 103456984
1-cyclobutyl-3-(2-methoxyphenyl)propan-2-ol
CID 65459253
2-cyclohexyl-3-(2-methoxyphenyl)propanoic acid
CID 79418094
2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
CID 3610492
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
CID 1119831
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
2-cyclopentyl-3-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 82933866

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate?
The IUPAC name of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate (CID 7410046) is (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate.
What is the SMILES notation for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate?
The canonical SMILES for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate is COc1ccccc1C[C@H](CC(=O)[O-])[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate?
The InChIKey is QJIWYGNJXDMZRQ-HUUCEWRRSA-M. The full InChI is InChI=1S/C18H26O4/c1-18(2)12-14(8-9-22-18)15(11-17(19)20)10-13-6-4-5-7-16(13)21-3/h4-7,14-15H,8-12H2,1-3H3,(H,19,20)/p-1/t14-,15-/m1/s1.
What are the key properties of (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate?
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate has a molecular weight of 305.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 7410046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).