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

C24H32O9 — CID 59616571

IUPAC(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])OC1(c2cccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C24H32O9/c1-29-24(23(32-33-24)15-6-12-5-13(8-15)9-16(23)7-12)14-3-2-4-17(10-14)30-22-21(28)20(27)19(26)18(11-25)31-22/h2-4,10,12-13,15-16,18-22,25-28H,5-9,11H2,1H3/t12?,13?,15?,16?,18?,19-,20?,21+,22-,23?,24?/m1/s1/i1D3
InChIKeyCIZHYMVIFTYLLD-JDDHYIGXSA-N
MW467.53 g/mol
LogP0.82
Rot. Bonds6

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

(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 59616571) has the molecular formula C24H32O9 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
PubChem CID59616571
Molecular FormulaC24H32O9
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
SMILES[2H]C([2H])([2H])OC1(c2cccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C24H32O9/c1-29-24(23(32-33-24)15-6-12-5-13(8-15)9-16(23)7-12)14-3-2-4-17(10-14)30-22-21(28)20(27)19(26)18(11-25)31-22/h2-4,10,12-13,15-16,18-22,25-28H,5-9,11H2,1H3/t12?,13?,15?,16?,18?,19-,20?,21+,22-,23?,24?/m1/s1/i1D3
InChIKeyCIZHYMVIFTYLLD-JDDHYIGXSA-N
XLogP0.82
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.82
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

(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
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411
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
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-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14836161
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol (CID 59616571) is (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol is [2H]C([2H])([2H])OC1(c2cccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol?
The InChIKey is CIZHYMVIFTYLLD-JDDHYIGXSA-N. The full InChI is InChI=1S/C24H32O9/c1-29-24(23(32-33-24)15-6-12-5-13(8-15)9-16(23)7-12)14-3-2-4-17(10-14)30-22-21(28)20(27)19(26)18(11-25)31-22/h2-4,10,12-13,15-16,18-22,25-28H,5-9,11H2,1H3/t12?,13?,15?,16?,18?,19-,20?,21+,22-,23?,24?/m1/s1/i1D3.
What are the key properties of (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol?
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 467.53 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 59616571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).