[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate

C26H34O10 — CID 68987723

IUPAC[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
SMILESCC(C)Oc1ccc(Cc2ccc(COC(=O)CO)cc2[C@@]2(O)O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H34O10/c1-14(2)35-19-8-5-16(6-9-19)10-18-7-4-17(13-34-21(29)12-27)11-20(18)26(33)25(32)23(31)22(30)24(36-26)15(3)28/h4-9,11,14-15,22-25,27-28,30-33H,10,12-13H2,1-3H3/t15-,22-,23-,24+,25+,26+/m0/s1
InChIKeyQOLXUZZJDVMZTD-UBWKXACOSA-N
MW506.55 g/mol
LogP0.11
Rot. Bonds9

About [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate

[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate (PubChem CID 68987723) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
PubChem CID68987723
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
SMILESCC(C)Oc1ccc(Cc2ccc(COC(=O)CO)cc2[C@@]2(O)O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H34O10/c1-14(2)35-19-8-5-16(6-9-19)10-18-7-4-17(13-34-21(29)12-27)11-20(18)26(33)25(32)23(31)22(30)24(36-26)15(3)28/h4-9,11,14-15,22-25,27-28,30-33H,10,12-13H2,1-3H3/t15-,22-,23-,24+,25+,26+/m0/s1
InChIKeyQOLXUZZJDVMZTD-UBWKXACOSA-N
XLogP0.11
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate?
The IUPAC name of [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate (CID 68987723) is [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate.
What is the SMILES notation for [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate?
The canonical SMILES for [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate is CC(C)Oc1ccc(Cc2ccc(COC(=O)CO)cc2[C@@]2(O)O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate?
The InChIKey is QOLXUZZJDVMZTD-UBWKXACOSA-N. The full InChI is InChI=1S/C26H34O10/c1-14(2)35-19-8-5-16(6-9-19)10-18-7-4-17(13-34-21(29)12-27)11-20(18)26(33)25(32)23(31)22(30)24(36-26)15(3)28/h4-9,11,14-15,22-25,27-28,30-33H,10,12-13H2,1-3H3/t15-,22-,23-,24+,25+,26+/m0/s1.
What are the key properties of [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate?
[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate has a molecular weight of 506.55 g/mol, XLogP of 0.11, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate is sourced from PubChem (CID 68987723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).