methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

C16H24O3 — CID 122401432

IUPACmethyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC(=O)[C@@H](C)[C@@H]2C1
InChIInChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,16-/m0/s1
InChIKeyRHXKGKBTTICOCT-ZWUHOBOKSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds2

About methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 122401432) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID122401432
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC(=O)[C@@H](C)[C@@H]2C1
InChIInChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,16-/m0/s1
InChIKeyRHXKGKBTTICOCT-ZWUHOBOKSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 122401432) is methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC(=O)[C@@H](C)[C@@H]2C1.
What is the InChIKey of methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is RHXKGKBTTICOCT-ZWUHOBOKSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,16-/m0/s1.
What are the key properties of methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 122401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).