(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C17H29NO8 — CID 101259833

IUPAC(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C[C@@H](O)[C@@H](O)[C@H](CNC(=O)[C@@]2(O)C[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]3C2)O1
InChIInChI=1S/C17H29NO8/c1-8-4-9(19)13(21)12(24-8)7-18-15(22)17(23)5-10(20)14-11(6-17)25-16(2,3)26-14/h8-14,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10-,11-,12+,13-,14+,17-/m1/s1
InChIKeyKCJQLGAGOYZDAV-PNUKHTKBSA-N
MW375.42 g/mol
LogP-1.59
Rot. Bonds3

About (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 101259833) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID101259833
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C[C@@H](O)[C@@H](O)[C@H](CNC(=O)[C@@]2(O)C[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]3C2)O1
InChIInChI=1S/C17H29NO8/c1-8-4-9(19)13(21)12(24-8)7-18-15(22)17(23)5-10(20)14-11(6-17)25-16(2,3)26-14/h8-14,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10-,11-,12+,13-,14+,17-/m1/s1
InChIKeyKCJQLGAGOYZDAV-PNUKHTKBSA-N
XLogP-1.59
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 86345872
2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide
CID 155516657
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 130142145
(E)-3-(3,4-dimethylphenyl)prop-2-enoyl chloride;2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-4,6-diol
CID 90986753
(3'aS,4'R,5S,7'aR)-4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
CID 46230252
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid
CID 59905577
(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 137395580
trans-(3R,5R)-N-hexadecyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 42602888
(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol
CID 139575508
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (CID 101259833) is (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is C[C@@H]1C[C@@H](O)[C@@H](O)[C@H](CNC(=O)[C@@]2(O)C[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]3C2)O1.
What is the InChIKey of (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is KCJQLGAGOYZDAV-PNUKHTKBSA-N. The full InChI is InChI=1S/C17H29NO8/c1-8-4-9(19)13(21)12(24-8)7-18-15(22)17(23)5-10(20)14-11(6-17)25-16(2,3)26-14/h8-14,19-21,23H,4-7H2,1-3H3,(H,18,22)/t8-,9-,10-,11-,12+,13-,14+,17-/m1/s1.
What are the key properties of (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 375.42 g/mol, XLogP of -1.59, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 101259833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).