2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H32O7 — CID 14836161

IUPAC2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C24H32O7/c1-29-23(19-15-6-12-5-13(8-15)9-16(19)7-12)14-3-2-4-17(10-14)30-24-22(28)21(27)20(26)18(11-25)31-24/h2-4,10,12-13,15-16,18,20-22,24-28H,5-9,11H2,1H3/b23-19-
InChIKeyAMOCYWHOWMYMQQ-NMWGTECJSA-N
MW432.51 g/mol
LogP1.68
Rot. Bonds5

About 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14836161) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14836161
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C24H32O7/c1-29-23(19-15-6-12-5-13(8-15)9-16(19)7-12)14-3-2-4-17(10-14)30-24-22(28)21(27)20(26)18(11-25)31-24/h2-4,10,12-13,15-16,18,20-22,24-28H,5-9,11H2,1H3/b23-19-
InChIKeyAMOCYWHOWMYMQQ-NMWGTECJSA-N
XLogP1.68
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
CID 147795138
1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone
CID 153174822
(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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14836161) is 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COC(=C1C2CC3CC(C2)CC1C3)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AMOCYWHOWMYMQQ-NMWGTECJSA-N. The full InChI is InChI=1S/C24H32O7/c1-29-23(19-15-6-12-5-13(8-15)9-16(19)7-12)14-3-2-4-17(10-14)30-24-22(28)21(27)20(26)18(11-25)31-24/h2-4,10,12-13,15-16,18,20-22,24-28H,5-9,11H2,1H3/b23-19-.
What are the key properties of 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 432.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14836161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).