(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide

C15H29NO4 — CID 57297114

IUPAC(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide
SMILESCCCCCCCNC(=O)[C@H]1OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C15H29NO4/c1-4-5-6-7-8-9-16-15(18)14-12(17)13(19-3)11(2)10-20-14/h11-14,17H,4-10H2,1-3H3,(H,16,18)/t11-,12+,13-,14-/m0/s1
InChIKeyFZJGZTPMVQJBDO-CRWXNKLISA-N
MW287.40 g/mol
LogP1.48
Rot. Bonds8

About (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide

(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide (PubChem CID 57297114) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide
PubChem CID57297114
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide
SMILESCCCCCCCNC(=O)[C@H]1OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C15H29NO4/c1-4-5-6-7-8-9-16-15(18)14-12(17)13(19-3)11(2)10-20-14/h11-14,17H,4-10H2,1-3H3,(H,16,18)/t11-,12+,13-,14-/m0/s1
InChIKeyFZJGZTPMVQJBDO-CRWXNKLISA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 42627375
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CID 171936246
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CID 176730502
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CID 176730507
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CID 91323839
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CID 20683790
CID 20683790

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide (CID 57297114) is (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide is CCCCCCCNC(=O)[C@H]1OC[C@H](C)[C@H](OC)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide?
The InChIKey is FZJGZTPMVQJBDO-CRWXNKLISA-N. The full InChI is InChI=1S/C15H29NO4/c1-4-5-6-7-8-9-16-15(18)14-12(17)13(19-3)11(2)10-20-14/h11-14,17H,4-10H2,1-3H3,(H,16,18)/t11-,12+,13-,14-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide?
(2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide has a molecular weight of 287.40 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-N-heptyl-3-hydroxy-4-methoxy-5-methyloxane-2-carboxamide is sourced from PubChem (CID 57297114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).