[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol

C30H55NO9 — CID 145279210

About [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol

[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol (PubChem CID 145279210) has the molecular formula C30H55NO9 and a molecular weight of 573.77 g/mol. Its IUPAC name is [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol.

Molecular Properties

• Compound Name: [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
• PubChem CID: 145279210
• Molecular Formula: C30H55NO9
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.39
• IUPAC Name: [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
• SMILES: CC1CC(N(C)C)CC(O)O1.CCC(OC(=O)C(C)C=O)[C@](C)(CCC(=O)[C@H](C)CC(C)CC(C)C)OC(=O)O
• InChI: InChI=1S/C22H38O7.C8H17NO2/c1-8-19(28-20(25)17(6)13-23)22(7,29-21(26)27)10-9-18(24)16(5)12-15(4)11-14(2)3;1-6-4-7(9(2)3)5-8(10)11-6/h13-17,19H,8-12H2,1-7H3,(H,26,27);6-8,10H,4-5H2,1-3H3/t15?,16-,17?,19?,22+;/m1./s1
• InChIKey: PRTRFJIODYRPNF-XHWLQPEGSA-N
• XLogP: 5.09
• TPSA: 139.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol?

The IUPAC name of [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol (CID 145279210) is [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol.

What is the SMILES notation for [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol?

The canonical SMILES for [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol is CC1CC(N(C)C)CC(O)O1.CCC(OC(=O)C(C)C=O)[C@](C)(CCC(=O)[C@H](C)CC(C)CC(C)C)OC(=O)O.

What is the InChIKey of [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol?

The InChIKey is PRTRFJIODYRPNF-XHWLQPEGSA-N. The full InChI is InChI=1S/C22H38O7.C8H17NO2/c1-8-19(28-20(25)17(6)13-23)22(7,29-21(26)27)10-9-18(24)16(5)12-15(4)11-14(2)3;1-6-4-7(9(2)3)5-8(10)11-6/h13-17,19H,8-12H2,1-7H3,(H,26,27);6-8,10H,4-5H2,1-3H3/t15?,16-,17?,19?,22+;/m1./s1.

What are the key properties of [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol?

[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol has a molecular weight of 573.77 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol is sourced from PubChem (CID 145279210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).