(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C33H48O6 — CID 18346403

IUPAC(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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)CCC4CCCCC4C3)C1C2
InChIInChI=1S/C33H48O6/c1-17-21-12-24(26(13-21)31(35)39-33(3)10-8-19-6-4-5-7-20(19)16-33)29(17)28-18(2)23-14-22(28)15-25(23)30(34)38-27-9-11-37-32(27)36/h17-29H,4-16H2,1-3H3
InChIKeyMFWPONLYOGDVLN-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.95
Rot. Bonds5

About (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 18346403) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 CID18346403
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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)CCC4CCCCC4C3)C1C2
InChIInChI=1S/C33H48O6/c1-17-21-12-24(26(13-21)31(35)39-33(3)10-8-19-6-4-5-7-20(19)16-33)29(17)28-18(2)23-14-22(28)15-25(23)30(34)38-27-9-11-37-32(27)36/h17-29H,4-16H2,1-3H3
InChIKeyMFWPONLYOGDVLN-UHFFFAOYSA-N
XLogP5.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 18346403) is (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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)CCC4CCCCC4C3)C1C2.
What is the InChIKey of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 MFWPONLYOGDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-17-21-12-24(26(13-21)31(35)39-33(3)10-8-19-6-4-5-7-20(19)16-33)29(17)28-18(2)23-14-22(28)15-25(23)30(34)38-27-9-11-37-32(27)36/h17-29H,4-16H2,1-3H3.
What are the key properties of (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 540.74 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 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 18346403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).