[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate

C24H29NO7 — CID 89044455

IUPAC[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(O)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C24H29NO7/c1-15-20(28-2)21(29-3)22(30-4)23(31-15)32-24(27)25-18-11-7-16(8-12-18)5-6-17-9-13-19(26)14-10-17/h5-15,20-23,26H,1-4H3,(H,25,27)/b6-5+/t15-,20-,21+,22+,23-/m0/s1
InChIKeyTUTUHZNQHRGWQQ-GHYZBFPZSA-N
MW443.50 g/mol
LogP3.90
Rot. Bonds7

About [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate (PubChem CID 89044455) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate
PubChem CID89044455
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(O)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C24H29NO7/c1-15-20(28-2)21(29-3)22(30-4)23(31-15)32-24(27)25-18-11-7-16(8-12-18)5-6-17-9-13-19(26)14-10-17/h5-15,20-23,26H,1-4H3,(H,25,27)/b6-5+/t15-,20-,21+,22+,23-/m0/s1
InChIKeyTUTUHZNQHRGWQQ-GHYZBFPZSA-N
XLogP3.90
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate (CID 89044455) is [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(O)cc3)cc2)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate?
The InChIKey is TUTUHZNQHRGWQQ-GHYZBFPZSA-N. The full InChI is InChI=1S/C24H29NO7/c1-15-20(28-2)21(29-3)22(30-4)23(31-15)32-24(27)25-18-11-7-16(8-12-18)5-6-17-9-13-19(26)14-10-17/h5-15,20-23,26H,1-4H3,(H,25,27)/b6-5+/t15-,20-,21+,22+,23-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate?
[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 89044455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).