(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H31ClO9 — CID 59429144

IUPAC(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])OC1(c2ccc(Cl)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C24H31ClO9/c1-30-24(23(33-34-24)14-5-11-4-12(7-14)8-15(23)6-11)13-2-3-16(25)17(9-13)31-22-21(29)20(28)19(27)18(10-26)32-22/h2-3,9,11-12,14-15,18-22,26-29H,4-8,10H2,1H3/t11?,12?,14?,15?,18?,19-,20+,21?,22-,23?,24?/m1/s1/i1D3
InChIKeyWHIDQNIBLUYEHX-LAORDNGQSA-N
MW501.97 g/mol
LogP1.47
Rot. Bonds6

About (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59429144) has the molecular formula C24H31ClO9 and a molecular weight of 501.97 g/mol. Its IUPAC name is (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59429144
Molecular FormulaC24H31ClO9
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC Name(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])OC1(c2ccc(Cl)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C24H31ClO9/c1-30-24(23(33-34-24)14-5-11-4-12(7-14)8-15(23)6-11)13-2-3-16(25)17(9-13)31-22-21(29)20(28)19(27)18(10-26)32-22/h2-3,9,11-12,14-15,18-22,26-29H,4-8,10H2,1H3/t11?,12?,14?,15?,18?,19-,20+,21?,22-,23?,24?/m1/s1/i1D3
InChIKeyWHIDQNIBLUYEHX-LAORDNGQSA-N
XLogP1.47
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde
CID 139518906
(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
CID 153433278
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 89182814
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 177409592
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59429144) is (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C([2H])([2H])OC1(c2ccc(Cl)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WHIDQNIBLUYEHX-LAORDNGQSA-N. The full InChI is InChI=1S/C24H31ClO9/c1-30-24(23(33-34-24)14-5-11-4-12(7-14)8-15(23)6-11)13-2-3-16(25)17(9-13)31-22-21(29)20(28)19(27)18(10-26)32-22/h2-3,9,11-12,14-15,18-22,26-29H,4-8,10H2,1H3/t11?,12?,14?,15?,18?,19-,20+,21?,22-,23?,24?/m1/s1/i1D3.
What are the key properties of (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 501.97 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59429144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).