(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

C18H25NO5 — CID 86345872

IUPAC(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(C(=O)NCCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C18H25NO5/c1-17(2)23-14-11-18(22,10-13(20)15(14)24-17)16(21)19-9-8-12-6-4-3-5-7-12/h3-7,13-15,20,22H,8-11H2,1-2H3,(H,19,21)/t13-,14-,15+,18-/m1/s1
InChIKeyHHUSQQYXOCXRQI-ZXFNITATSA-N
MW335.40 g/mol
LogP0.75
Rot. Bonds4

About (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide

(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide (PubChem CID 86345872) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
PubChem CID86345872
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)O[C@H]2[C@H](O)C[C@](O)(C(=O)NCCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C18H25NO5/c1-17(2)23-14-11-18(22,10-13(20)15(14)24-17)16(21)19-9-8-12-6-4-3-5-7-12/h3-7,13-15,20,22H,8-11H2,1-2H3,(H,19,21)/t13-,14-,15+,18-/m1/s1
InChIKeyHHUSQQYXOCXRQI-ZXFNITATSA-N
XLogP0.75
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(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
1-cyano-3-methyl-N-(2-phenylethyl)cyclobutane-1-carboxamide
CID 80501020
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 87994632
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol
CID 11315772
(5S)-5-methyl-3-phenyl-N-(2-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 97465490
(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086094
(6S)-2,2,6-trimethyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 138571916
2-phenylethylcarbamothioic S-acid
CID 11116669
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
CID 25122537
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (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) is (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is CC1(C)O[C@H]2[C@H](O)C[C@](O)(C(=O)NCCc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
The InChIKey is HHUSQQYXOCXRQI-ZXFNITATSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2)23-14-11-18(22,10-13(20)15(14)24-17)16(21)19-9-8-12-6-4-3-5-7-12/h3-7,13-15,20,22H,8-11H2,1-2H3,(H,19,21)/t13-,14-,15+,18-/m1/s1.
What are the key properties of (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide?
(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 86345872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).