(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H27ClO6 — CID 71539817

IUPAC(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC3(COC3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27ClO6/c25-18-4-3-14(23-22(29)21(28)20(27)19(10-26)31-23)7-16(18)5-13-1-2-15-8-24(11-30-12-24)9-17(15)6-13/h1-4,6-7,19-23,26-29H,5,8-12H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyRHTJWBJCLPKQPP-XNBWIAOKSA-N
MW446.93 g/mol
LogP1.56
Rot. Bonds4

About (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71539817) has the molecular formula C24H27ClO6 and a molecular weight of 446.93 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71539817
Molecular FormulaC24H27ClO6
Molecular Weight446.93 g/mol
Exact Mass446.15
IUPAC Name(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC3(COC3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27ClO6/c25-18-4-3-14(23-22(29)21(28)20(27)19(10-26)31-23)7-16(18)5-13-1-2-15-8-24(11-30-12-24)9-17(15)6-13/h1-4,6-7,19-23,26-29H,5,8-12H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyRHTJWBJCLPKQPP-XNBWIAOKSA-N
XLogP1.56
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583023
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143726260

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71539817) is (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc4c(c3)CC3(COC3)C4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RHTJWBJCLPKQPP-XNBWIAOKSA-N. The full InChI is InChI=1S/C24H27ClO6/c25-18-4-3-14(23-22(29)21(28)20(27)19(10-26)31-23)7-16(18)5-13-1-2-15-8-24(11-30-12-24)9-17(15)6-13/h1-4,6-7,19-23,26-29H,5,8-12H2/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 446.93 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71539817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).