[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

About [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 121460566) has the molecular formula C26H38N2O9 and a molecular weight of 522.60 g/mol. Its IUPAC name is [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name	[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID	121460566
Molecular Formula	C26H38N2O9
Molecular Weight	522.60 g/mol
Exact Mass	522.26
IUPAC Name	[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILES	COc1ccnc(C(=O)N[C@H]2CCCC[C@H](OC3CCCC3)[C@@H](OC)[C@H](C)OC2=O)c1OCOC(C)=O
InChI	InChI=1S/C26H38N2O9/c1-16-23(33-4)21(37-18-9-5-6-10-18)12-8-7-11-19(26(31)36-16)28-25(30)22-24(35-15-34-17(2)29)20(32-3)13-14-27-22/h13-14,16,18-19,21,23H,5-12,15H2,1-4H3,(H,28,30)/t16-,19-,21-,23-/m0/s1
InChIKey	DZXKWUNEWUHSHC-OXKOKHSUSA-N
XLogP	2.94
TPSA	131.51 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 121460566) is [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2CCCC[C@H](OC3CCCC3)[C@@H](OC)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is DZXKWUNEWUHSHC-OXKOKHSUSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-16-23(33-4)21(37-18-9-5-6-10-18)12-8-7-11-19(26(31)36-16)28-25(30)22-24(35-15-34-17(2)29)20(32-3)13-14-27-22/h13-14,16,18-19,21,23H,5-12,15H2,1-4H3,(H,28,30)/t16-,19-,21-,23-/m0/s1.

What are the key properties of [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 522.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 121460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).