methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate

C19H33NO7 — CID 177458175

IUPACmethyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
SMILESCCCCCCCCCC(=O)NC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2C(=O)OC
InChIInChI=1S/C19H33NO7/c1-3-4-5-6-7-8-9-10-15(21)20-11-14-16-17(26-12-24-14)18(19(22)23-2)27-13-25-16/h14,16-18H,3-13H2,1-2H3,(H,20,21)/t14-,16-,17+,18-/m1/s1
InChIKeyNRUZXGOTWLNPEO-NRSFXHEJSA-N
MW387.47 g/mol
LogP1.90
Rot. Bonds11

About methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate

methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate (PubChem CID 177458175) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
PubChem CID177458175
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Namemethyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
SMILESCCCCCCCCCC(=O)NC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2C(=O)OC
InChIInChI=1S/C19H33NO7/c1-3-4-5-6-7-8-9-10-15(21)20-11-14-16-17(26-12-24-14)18(19(22)23-2)27-13-25-16/h14,16-18H,3-13H2,1-2H3,(H,20,21)/t14-,16-,17+,18-/m1/s1
InChIKeyNRUZXGOTWLNPEO-NRSFXHEJSA-N
XLogP1.90
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate with MolForge

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Related Compounds

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dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
N-ethylhexadecanamide
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CID 23297417

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The IUPAC name of methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate (CID 177458175) is methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate.
What is the SMILES notation for methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The canonical SMILES for methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate is CCCCCCCCCC(=O)NC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2C(=O)OC.
What is the InChIKey of methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
The InChIKey is NRUZXGOTWLNPEO-NRSFXHEJSA-N. The full InChI is InChI=1S/C19H33NO7/c1-3-4-5-6-7-8-9-10-15(21)20-11-14-16-17(26-12-24-14)18(19(22)23-2)27-13-25-16/h14,16-18H,3-13H2,1-2H3,(H,20,21)/t14-,16-,17+,18-/m1/s1.
What are the key properties of methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate?
methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,8R,8aR)-8-[(decanoylamino)methyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate is sourced from PubChem (CID 177458175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).