1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one

C21H36O2 — CID 58932905

IUPAC1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one
SMILESC=CCCCC(=O)C[C@@H]1CCC[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C21H36O2/c1-5-6-7-9-18(22)14-19-10-8-13-21(23-19)15-17(4)11-12-20(21)16(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3/t17-,19+,20+,21+/m1/s1
InChIKeyKBCUICJJPRLGSS-HZEGPAAWSA-N
MW320.52 g/mol
LogP5.70
Rot. Bonds7

About 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one

1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one (PubChem CID 58932905) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one.

Molecular Properties

Compound Name1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one
PubChem CID58932905
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one
SMILESC=CCCCC(=O)C[C@@H]1CCC[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C21H36O2/c1-5-6-7-9-18(22)14-19-10-8-13-21(23-19)15-17(4)11-12-20(21)16(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3/t17-,19+,20+,21+/m1/s1
InChIKeyKBCUICJJPRLGSS-HZEGPAAWSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one?
The IUPAC name of 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one (CID 58932905) is 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one.
What is the SMILES notation for 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one?
The canonical SMILES for 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one is C=CCCCC(=O)C[C@@H]1CCC[C@@]2(C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one?
The InChIKey is KBCUICJJPRLGSS-HZEGPAAWSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-6-7-9-18(22)14-19-10-8-13-21(23-19)15-17(4)11-12-20(21)16(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3/t17-,19+,20+,21+/m1/s1.
What are the key properties of 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one?
1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one has a molecular weight of 320.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]hept-6-en-2-one is sourced from PubChem (CID 58932905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).