(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate

C30H48O10 — CID 158463991

About (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate

(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (PubChem CID 158463991) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.

Molecular Properties

• Compound Name: (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
• PubChem CID: 158463991
• Molecular Formula: C30H48O10
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.32
• IUPAC Name: (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
• SMILES: CCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1
• InChI: InChI=1S/C16H26O5.C14H22O5/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11;1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2/h10-14H,4-9H2,1-3H3;8-12H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+;8-,10+,11+,12+/m11/s1
• InChIKey: HFNGBTPWMPYSSH-CGERDNPXSA-N
• XLogP: 4.17
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?

The IUPAC name of (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (CID 158463991) is (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.

What is the SMILES notation for (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?

The canonical SMILES for (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is CCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)C[C@H](C(=O)O)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.

What is the InChIKey of (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?

The InChIKey is HFNGBTPWMPYSSH-CGERDNPXSA-N. The full InChI is InChI=1S/C16H26O5.C14H22O5/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11;1-8-5-10(6-12(19-8)9-3-4-9)11(14(16)17)7-13(15)18-2/h10-14H,4-9H2,1-3H3;8-12H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+;8-,10+,11+,12+/m11/s1.

What are the key properties of (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?

(2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate has a molecular weight of 568.70 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]-4-methoxy-4-oxobutanoic acid;1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is sourced from PubChem (CID 158463991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).