(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol

C25H29ClO6 — CID 71146786

IUPAC(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol
SMILESOC[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)cc32)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H29ClO6/c26-21-11-16-5-7-25(12-22(28)24(29)23(13-27)32-25)20(16)10-17(21)9-15-1-3-18(4-2-15)31-19-6-8-30-14-19/h1-4,10-11,19,22-24,27-29H,5-9,12-14H2/t19-,22+,23+,24-,25+/m0/s1
InChIKeyOJXKLUKFGODYRD-WQPRPRDESA-N
MW460.95 g/mol
LogP2.74
Rot. Bonds5

About (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol

(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol (PubChem CID 71146786) has the molecular formula C25H29ClO6 and a molecular weight of 460.95 g/mol. Its IUPAC name is (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol
PubChem CID71146786
Molecular FormulaC25H29ClO6
Molecular Weight460.95 g/mol
Exact Mass460.17
IUPAC Name(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol
SMILESOC[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)cc32)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H29ClO6/c26-21-11-16-5-7-25(12-22(28)24(29)23(13-27)32-25)20(16)10-17(21)9-15-1-3-18(4-2-15)31-19-6-8-30-14-19/h1-4,10-11,19,22-24,27-29H,5-9,12-14H2/t19-,22+,23+,24-,25+/m0/s1
InChIKeyOJXKLUKFGODYRD-WQPRPRDESA-N
XLogP2.74
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol?
The IUPAC name of (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol (CID 71146786) is (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol.
What is the SMILES notation for (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol?
The canonical SMILES for (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol is OC[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)cc32)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol?
The InChIKey is OJXKLUKFGODYRD-WQPRPRDESA-N. The full InChI is InChI=1S/C25H29ClO6/c26-21-11-16-5-7-25(12-22(28)24(29)23(13-27)32-25)20(16)10-17(21)9-15-1-3-18(4-2-15)31-19-6-8-30-14-19/h1-4,10-11,19,22-24,27-29H,5-9,12-14H2/t19-,22+,23+,24-,25+/m0/s1.
What are the key properties of (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol?
(2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol has a molecular weight of 460.95 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,4'R)-6-chloro-2'-(hydroxymethyl)-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]spiro[1,2-dihydroindene-3,6'-oxane]-3',4'-diol is sourced from PubChem (CID 71146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).