methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate

C18H22O5 — CID 138570909

IUPACmethyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCC(C(=O)[C@H]1CCCOC1)C2
InChIInChI=1S/C18H22O5/c1-21-18(20)14-5-4-12-9-13(6-8-23-16(12)10-14)17(19)15-3-2-7-22-11-15/h4-5,10,13,15H,2-3,6-9,11H2,1H3/t13?,15-/m0/s1
InChIKeyKMYXNEMKPRCUJM-WUJWULDRSA-N
MW318.37 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate

methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate (PubChem CID 138570909) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
PubChem CID138570909
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCC(C(=O)[C@H]1CCCOC1)C2
InChIInChI=1S/C18H22O5/c1-21-18(20)14-5-4-12-9-13(6-8-23-16(12)10-14)17(19)15-3-2-7-22-11-15/h4-5,10,13,15H,2-3,6-9,11H2,1H3/t13?,15-/m0/s1
InChIKeyKMYXNEMKPRCUJM-WUJWULDRSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate with MolForge

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Related Compounds

methyl 4-(oxane-3-carbonyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate
CID 138570906
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 2-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134728
methyl (Z)-3-cyclohexyl-3-(2,3-dihydro-1-benzofuran-6-yl)prop-2-enoate
CID 58230495
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate?
The IUPAC name of methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate (CID 138570909) is methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate.
What is the SMILES notation for methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate?
The canonical SMILES for methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCCC(C(=O)[C@H]1CCCOC1)C2.
What is the InChIKey of methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate?
The InChIKey is KMYXNEMKPRCUJM-WUJWULDRSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-18(20)14-5-4-12-9-13(6-8-23-16(12)10-14)17(19)15-3-2-7-22-11-15/h4-5,10,13,15H,2-3,6-9,11H2,1H3/t13?,15-/m0/s1.
What are the key properties of methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate?
methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-oxane-3-carbonyl]-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxylate is sourced from PubChem (CID 138570909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).