[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate

C27H30O9 — CID 123803066

IUPAC[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)C(=O)C(O)C1O
InChIInChI=1S/C27H30O9/c1-2-32-27(31)35-14-22-23(28)24(29)25(30)26(36-22)17-6-7-19(16-4-5-16)18(13-17)11-15-3-8-20-21(12-15)34-10-9-33-20/h3,6-8,12-13,16,22-24,26,28-29H,2,4-5,9-11,14H2,1H3
InChIKeyIYZQUHUJGFVWKQ-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.83
Rot. Bonds7

About [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate

[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate (PubChem CID 123803066) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate
PubChem CID123803066
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)C(=O)C(O)C1O
InChIInChI=1S/C27H30O9/c1-2-32-27(31)35-14-22-23(28)24(29)25(30)26(36-22)17-6-7-19(16-4-5-16)18(13-17)11-15-3-8-20-21(12-15)34-10-9-33-20/h3,6-8,12-13,16,22-24,26,28-29H,2,4-5,9-11,14H2,1H3
InChIKeyIYZQUHUJGFVWKQ-UHFFFAOYSA-N
XLogP2.83
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate
CID 123760559
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 67115857
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595644
[(2S,3R,4S,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340766
tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate
CID 123872537
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 118873735
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
CID 58178539
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 52913409
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 66562003

Frequently Asked Questions

What is the IUPAC name of [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate?
The IUPAC name of [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate (CID 123803066) is [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)C(=O)C(O)C1O.
What is the InChIKey of [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate?
The InChIKey is IYZQUHUJGFVWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9/c1-2-32-27(31)35-14-22-23(28)24(29)25(30)26(36-22)17-6-7-19(16-4-5-16)18(13-17)11-15-3-8-20-21(12-15)34-10-9-33-20/h3,6-8,12-13,16,22-24,26,28-29H,2,4-5,9-11,14H2,1H3.
What are the key properties of [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate?
[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate has a molecular weight of 498.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 123803066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).