[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

About [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 160715470) has the molecular formula C31H41NO9 and a molecular weight of 571.67 g/mol. Its IUPAC name is [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name	[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID	160715470
Molecular Formula	C31H41NO9
Molecular Weight	571.67 g/mol
Exact Mass	571.28
IUPAC Name	[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILES	COc1ccnc(C(=O)C[C@H]2CCOC[C@H](Cc3ccccc3)[C@@H](OCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O
InChI	InChI=1S/C31H41NO9/c1-20(2)17-38-29-21(3)41-31(35)24(12-14-37-18-25(29)15-23-9-7-6-8-10-23)16-26(34)28-30(40-19-39-22(4)33)27(36-5)11-13-32-28/h6-11,13,20-21,24-25,29H,12,14-19H2,1-5H3/t21-,24+,25-,29-/m0/s1
InChIKey	RSKHSSAPBBMMOI-PXMCIRSJSA-N
XLogP	4.43
TPSA	119.48 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
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-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 160715470) is [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)C[C@H]2CCOC[C@H](Cc3ccccc3)[C@@H](OCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is RSKHSSAPBBMMOI-PXMCIRSJSA-N. The full InChI is InChI=1S/C31H41NO9/c1-20(2)17-38-29-21(3)41-31(35)24(12-14-37-18-25(29)15-23-9-7-6-8-10-23)16-26(34)28-30(40-19-39-22(4)33)27(36-5)11-13-32-28/h6-11,13,20-21,24-25,29H,12,14-19H2,1-5H3/t21-,24+,25-,29-/m0/s1.

What are the key properties of [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 571.67 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(3R,8S,9R,10S)-8-benzyl-10-methyl-9-(2-methylpropoxy)-2-oxo-1,6-dioxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 160715470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).