1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate

C41H64O11 — CID 58721435

IUPAC1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)C1CCOC1=O)C(=O)OC(CCOC1CCCO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C41H64O11/c1-9-27(35(44)50-30(22-32(42)51-38(2,3)4)12-15-48-33-11-10-14-47-33)23-40(7,34(43)31-13-16-49-36(31)45)24-39(5,6)37(46)52-41(8)28-18-25-17-26(20-28)21-29(41)19-25/h25-31,33H,9-24H2,1-8H3
InChIKeyKDMWIUQFYKHFCS-UHFFFAOYSA-N
MW732.95 g/mol
LogP6.90
Rot. Bonds17

About 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate

1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate (PubChem CID 58721435) has the molecular formula C41H64O11 and a molecular weight of 732.95 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate
PubChem CID58721435
Molecular FormulaC41H64O11
Molecular Weight732.95 g/mol
Exact Mass732.44
IUPAC Name1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)C1CCOC1=O)C(=O)OC(CCOC1CCCO1)CC(=O)OC(C)(C)C
InChIInChI=1S/C41H64O11/c1-9-27(35(44)50-30(22-32(42)51-38(2,3)4)12-15-48-33-11-10-14-47-33)23-40(7,34(43)31-13-16-49-36(31)45)24-39(5,6)37(46)52-41(8)28-18-25-17-26(20-28)21-29(41)19-25/h25-31,33H,9-24H2,1-8H3
InChIKeyKDMWIUQFYKHFCS-UHFFFAOYSA-N
XLogP6.90
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate (CID 58721435) is 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate is CCC(CC(C)(CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)C1CCOC1=O)C(=O)OC(CCOC1CCCO1)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate?
The InChIKey is KDMWIUQFYKHFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O11/c1-9-27(35(44)50-30(22-32(42)51-38(2,3)4)12-15-48-33-11-10-14-47-33)23-40(7,34(43)31-13-16-49-36(31)45)24-39(5,6)37(46)52-41(8)28-18-25-17-26(20-28)21-29(41)19-25/h25-31,33H,9-24H2,1-8H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate?
1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate has a molecular weight of 732.95 g/mol, XLogP of 6.90, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-2-adamantyl) 7-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-(oxolan-2-yloxy)pentan-3-yl] 6-ethyl-2,2,4-trimethyl-4-(2-oxooxolane-3-carbonyl)heptanedioate is sourced from PubChem (CID 58721435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).