methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C18H18O7 — CID 97424811

IUPACmethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)22-2)11-3-4-14-15(8-11)24-6-5-23-14/h3-4,7-8,12,21H,5-6,9H2,1-2H3/t12-/m0/s1
InChIKeyCDRLZKCDMSQUGW-LBPRGKRZSA-N
MW346.34 g/mol
LogP2.12
Rot. Bonds4

About methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 97424811) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID97424811
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Namemethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)22-2)11-3-4-14-15(8-11)24-6-5-23-14/h3-4,7-8,12,21H,5-6,9H2,1-2H3/t12-/m0/s1
InChIKeyCDRLZKCDMSQUGW-LBPRGKRZSA-N
XLogP2.12
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 97423920
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 97424811) is methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is CDRLZKCDMSQUGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18O7/c1-10-7-13(19)17(21)18(25-10)12(9-16(20)22-2)11-3-4-14-15(8-11)24-6-5-23-14/h3-4,7-8,12,21H,5-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 346.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 97424811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).