(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione

C25H29NO5 — CID 123872786

IUPAC(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C25H29NO5/c1-16(18-8-10-21(11-9-18)31-15-17-6-7-17)12-22(27)23(28)24(29)25(30)26-13-19-4-2-3-5-20(19)14-26/h2-5,8-11,16-17,23-24,28-29H,6-7,12-15H2,1H3/t16-,23-,24+/m0/s1
InChIKeyXYDONDPFPWERQV-VVMYJBMMSA-N
MW423.51 g/mol
LogP2.80
Rot. Bonds9

About (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione

(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione (PubChem CID 123872786) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione.

Molecular Properties

Compound Name(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione
PubChem CID123872786
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C25H29NO5/c1-16(18-8-10-21(11-9-18)31-15-17-6-7-17)12-22(27)23(28)24(29)25(30)26-13-19-4-2-3-5-20(19)14-26/h2-5,8-11,16-17,23-24,28-29H,6-7,12-15H2,1H3/t16-,23-,24+/m0/s1
InChIKeyXYDONDPFPWERQV-VVMYJBMMSA-N
XLogP2.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione?
The IUPAC name of (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione (CID 123872786) is (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione.
What is the SMILES notation for (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione?
The canonical SMILES for (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione is C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(OCC2CC2)cc1.
What is the InChIKey of (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione?
The InChIKey is XYDONDPFPWERQV-VVMYJBMMSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16(18-8-10-21(11-9-18)31-15-17-6-7-17)12-22(27)23(28)24(29)25(30)26-13-19-4-2-3-5-20(19)14-26/h2-5,8-11,16-17,23-24,28-29H,6-7,12-15H2,1H3/t16-,23-,24+/m0/s1.
What are the key properties of (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione?
(2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione has a molecular weight of 423.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-6-[4-(cyclopropylmethoxy)phenyl]-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxyheptane-1,4-dione is sourced from PubChem (CID 123872786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).