[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine

C15H21NO4 — CID 139238740

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
SMILESCC1(C)O[C@H]2O[C@H](CN)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-12(11(8-16)18-14(13)20-15)17-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9,16H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyUKVOCJCVONOOLC-XJFOESAGSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds4

About [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine

[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine (PubChem CID 139238740) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
PubChem CID139238740
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
SMILESCC1(C)O[C@H]2O[C@H](CN)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-12(11(8-16)18-14(13)20-15)17-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9,16H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyUKVOCJCVONOOLC-XJFOESAGSA-N
XLogP1.41
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine (CID 139238740) is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine is CC1(C)O[C@H]2O[C@H](CN)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine?
The InChIKey is UKVOCJCVONOOLC-XJFOESAGSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-13-12(11(8-16)18-14(13)20-15)17-9-10-6-4-3-5-7-10/h3-7,11-14H,8-9,16H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine?
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine has a molecular weight of 279.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine is sourced from PubChem (CID 139238740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).