methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate

C16H22O3 — CID 163193453

IUPACmethyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@@H]2C
InChIInChI=1S/C16H22O3/c1-10-7-14(17)8-11(2)16(10)6-5-13(9-16)12(3)15(18)19-4/h7,11,13H,3,5-6,8-9H2,1-2,4H3/t11-,13+,16+/m0/s1
InChIKeySSNRBHZIHVCWJI-NORZTCDRSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate

methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate (PubChem CID 163193453) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
PubChem CID163193453
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@@H]2C
InChIInChI=1S/C16H22O3/c1-10-7-14(17)8-11(2)16(10)6-5-13(9-16)12(3)15(18)19-4/h7,11,13H,3,5-6,8-9H2,1-2,4H3/t11-,13+,16+/m0/s1
InChIKeySSNRBHZIHVCWJI-NORZTCDRSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate (CID 163193453) is methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@@H]2C.
What is the InChIKey of methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate?
The InChIKey is SSNRBHZIHVCWJI-NORZTCDRSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-7-14(17)8-11(2)16(10)6-5-13(9-16)12(3)15(18)19-4/h7,11,13H,3,5-6,8-9H2,1-2,4H3/t11-,13+,16+/m0/s1.
What are the key properties of methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate?
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate is sourced from PubChem (CID 163193453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).