N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide

C15H25NO6 — CID 10781624

IUPACN-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
SMILESCOCO[C@H]1[C@@H](NC(C)=O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C15H25NO6/c1-9(17)16-10-11(18)13-14(12(10)20-8-19-2)22-15(21-13)6-4-3-5-7-15/h10-14,18H,3-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+,14-/m0/s1
InChIKeyUFQDOFYDEMWHMQ-VJTDZRGJSA-N
MW315.37 g/mol
LogP0.30
Rot. Bonds4

About N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide

N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide (PubChem CID 10781624) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
PubChem CID10781624
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC NameN-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
SMILESCOCO[C@H]1[C@@H](NC(C)=O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C15H25NO6/c1-9(17)16-10-11(18)13-14(12(10)20-8-19-2)22-15(21-13)6-4-3-5-7-15/h10-14,18H,3-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+,14-/m0/s1
InChIKeyUFQDOFYDEMWHMQ-VJTDZRGJSA-N
XLogP0.30
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,4S,5R,6R,6aS)-6-hydroxy-4-triethylsilyloxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
CID 11717977
cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate
CID 10530584
[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
CID 10715232
CID 11406363
CID 11406363
CID 131971311
CID 131971311
CID 177499786
CID 177499786
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
CID 139093434
CID 139093434

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide?
The IUPAC name of N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide (CID 10781624) is N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide is COCO[C@H]1[C@@H](NC(C)=O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide?
The InChIKey is UFQDOFYDEMWHMQ-VJTDZRGJSA-N. The full InChI is InChI=1S/C15H25NO6/c1-9(17)16-10-11(18)13-14(12(10)20-8-19-2)22-15(21-13)6-4-3-5-7-15/h10-14,18H,3-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+,14-/m0/s1.
What are the key properties of N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide?
N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide has a molecular weight of 315.37 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide is sourced from PubChem (CID 10781624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).