(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C33H46O6 — CID 18346401

IUPAC(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C33H46O6/c1-15-19-11-24(26(12-19)31(35)39-33(3)21-7-17-6-18(9-21)10-22(33)8-17)29(15)28-16(2)23-13-20(28)14-25(23)30(34)38-27-4-5-37-32(27)36/h15-29H,4-14H2,1-3H3
InChIKeyBKCJAPYHSDBKNG-UHFFFAOYSA-N
MW538.73 g/mol
LogP5.42
Rot. Bonds5

About (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346401) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346401
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2
InChIInChI=1S/C33H46O6/c1-15-19-11-24(26(12-19)31(35)39-33(3)21-7-17-6-18(9-21)10-22(33)8-17)29(15)28-16(2)23-13-20(28)14-25(23)30(34)38-27-4-5-37-32(27)36/h15-29H,4-14H2,1-3H3
InChIKeyBKCJAPYHSDBKNG-UHFFFAOYSA-N
XLogP5.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18346401) is (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C1C2.
What is the InChIKey of (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BKCJAPYHSDBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6/c1-15-19-11-24(26(12-19)31(35)39-33(3)21-7-17-6-18(9-21)10-22(33)8-17)29(15)28-16(2)23-13-20(28)14-25(23)30(34)38-27-4-5-37-32(27)36/h15-29H,4-14H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).