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

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

[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 159637825) has the molecular formula C30H39NO10 and a molecular weight of 573.64 g/mol. Its IUPAC name is [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name	[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
PubChem CID	159637825
Molecular Formula	C30H39NO10
Molecular Weight	573.64 g/mol
Exact Mass	573.26
IUPAC Name	[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
SMILES	COc1ccnc(C(=O)C[C@H]2CCOC[C@H](OCC(C)C)[C@@H](Oc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O
InChI	InChI=1S/C30H39NO10/c1-19(2)16-37-26-17-36-14-12-22(30(34)40-20(3)28(26)41-23-9-7-6-8-10-23)15-24(33)27-29(39-18-38-21(4)32)25(35-5)11-13-31-27/h6-11,13,19-20,22,26,28H,12,14-18H2,1-5H3/t20-,22+,26-,28-/m0/s1
InChIKey	MPYVEICMSJJEHW-HYRFHYEVSA-N
XLogP	4.02
TPSA	128.71 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.02
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-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate (CID 159637825) is [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-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-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)C[C@H]2CCOC[C@H](OCC(C)C)[C@@H](Oc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O.

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

The InChIKey is MPYVEICMSJJEHW-HYRFHYEVSA-N. The full InChI is InChI=1S/C30H39NO10/c1-19(2)16-37-26-17-36-14-12-22(30(34)40-20(3)28(26)41-23-9-7-6-8-10-23)15-24(33)27-29(39-18-38-21(4)32)25(35-5)11-13-31-27/h6-11,13,19-20,22,26,28H,12,14-18H2,1-5H3/t20-,22+,26-,28-/m0/s1.

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

[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 573.64 g/mol, XLogP of 4.02, 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-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 159637825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).