(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate

C15H29NO7 — CID 3371070

IUPAC(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OCC1OC(OC)C(O)C(O)C1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)
InChIKeyXPIVOYOQXKNYHA-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.14
Rot. Bonds9

About (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate (PubChem CID 3371070) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate
PubChem CID3371070
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OCC1OC(OC)C(O)C(O)C1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)
InChIKeyXPIVOYOQXKNYHA-UHFFFAOYSA-N
XLogP0.14
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate?
The IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate (CID 3371070) is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate?
The canonical SMILES for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate is CCCCCCCNC(=O)OCC1OC(OC)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate?
The InChIKey is XPIVOYOQXKNYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20).
What are the key properties of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate?
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate has a molecular weight of 335.40 g/mol, XLogP of 0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-heptylcarbamate is sourced from PubChem (CID 3371070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).