(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C18H27NO6 — CID 10807978

IUPAC(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C18H27NO6/c1-18(2)22-10-13-16(25-18)14(20)15(21)17(24-13)23-12-8-6-5-7-11(12)9-19(3)4/h5-8,13-17,20-21H,9-10H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyPQPFLKBBKCXAQI-WRQOLXDDSA-N
MW353.42 g/mol
LogP0.73
Rot. Bonds4

About (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 10807978) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID10807978
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C18H27NO6/c1-18(2)22-10-13-16(25-18)14(20)15(21)17(24-13)23-12-8-6-5-7-11(12)9-19(3)4/h5-8,13-17,20-21H,9-10H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyPQPFLKBBKCXAQI-WRQOLXDDSA-N
XLogP0.73
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[(4aR,6S,7R,8S,8aR)-7,8-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]-N,N-dimethylmethanamine
CID 10510590
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
N-[(4aR,6S,7S,8S,8aS)-8-hydroxy-2,2-dimethyl-6-(2-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124772187
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
N-[(4aS,6R,7R,8S,8aR)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7286069
2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4967243
(6S,8S,8aS)-6-[(3R,4S,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 70960078
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
N-[(4aS,6S,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164154
N-[(4aR,6S,7S,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124727889

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 10807978) is (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CN(C)Cc1ccccc1O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is PQPFLKBBKCXAQI-WRQOLXDDSA-N. The full InChI is InChI=1S/C18H27NO6/c1-18(2)22-10-13-16(25-18)14(20)15(21)17(24-13)23-12-8-6-5-7-11(12)9-19(3)4/h5-8,13-17,20-21H,9-10H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 353.42 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 10807978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).