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

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

[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 158112880) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name	[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
PubChem CID	158112880
Molecular Formula	C29H37NO10
Molecular Weight	559.61 g/mol
Exact Mass	559.24
IUPAC Name	[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
SMILES	CCCO[C@H]1COCC[C@H](CC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChI	InChI=1S/C29H37NO10/c1-5-14-36-25-17-35-15-12-21(29(33)39-19(2)27(25)40-22-9-7-6-8-10-22)16-23(32)26-28(38-18-37-20(3)31)24(34-4)11-13-30-26/h6-11,13,19,21,25,27H,5,12,14-18H2,1-4H3/t19-,21+,25-,27-/m0/s1
InChIKey	FQQOJGGUYOPTKJ-OSHLHTJISA-N
XLogP	3.77
TPSA	128.71 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate (CID 158112880) is [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate.

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

The canonical SMILES for [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate is CCCO[C@H]1COCC[C@H](CC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1.

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

The InChIKey is FQQOJGGUYOPTKJ-OSHLHTJISA-N. The full InChI is InChI=1S/C29H37NO10/c1-5-14-36-25-17-35-15-12-21(29(33)39-19(2)27(25)40-22-9-7-6-8-10-22)16-23(32)26-28(38-18-37-20(3)31)24(34-4)11-13-30-26/h6-11,13,19,21,25,27H,5,12,14-18H2,1-4H3/t19-,21+,25-,27-/m0/s1.

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

[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 559.61 g/mol, XLogP of 3.77, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 158112880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).