[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate

C33H54O4 — CID 15381480

IUPAC[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@]1(C)C[C@H]2CC(C)=C3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3/t26-,28+,32-,33-/m1/s1
InChIKeyABJMSVJRUNONJS-PJNNDAMTSA-N
MW514.79 g/mol
LogP8.70
Rot. Bonds18

About [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate

[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate (PubChem CID 15381480) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate.

Molecular Properties

Compound Name[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate
PubChem CID15381480
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@]1(C)C[C@H]2CC(C)=C3C(=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3/t26-,28+,32-,33-/m1/s1
InChIKeyABJMSVJRUNONJS-PJNNDAMTSA-N
XLogP8.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate with MolForge

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Launch Full Analysis

Related Compounds

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dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate
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(3,6,7b-Trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl)methyl 6-oxooctadecanoate
CID 163079588
(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]indene-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate?
The IUPAC name of [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate (CID 15381480) is [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate.
What is the SMILES notation for [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate?
The canonical SMILES for [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate is CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@]1(C)C[C@H]2CC(C)=C3C(=O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate?
The InChIKey is ABJMSVJRUNONJS-PJNNDAMTSA-N. The full InChI is InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-17-27(34)18-15-16-19-30(36)37-24-32(3)21-26-20-25(2)31-29(35)23-33(31,4)28(26)22-32/h26,28H,5-24H2,1-4H3/t26-,28+,32-,33-/m1/s1.
What are the key properties of [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate?
[(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate has a molecular weight of 514.79 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7aS,7bR)-3,6,7b-trimethyl-2-oxo-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-6-yl]methyl 6-oxooctadecanoate is sourced from PubChem (CID 15381480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).