methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate

C16H24O3 — CID 42631651

IUPACmethyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O
InChIInChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3/b12-10-/t11-,15+,16+/m0/s1
InChIKeyCJQOKVDQHHONIF-USYVDOKNSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds1

About methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate

methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate (PubChem CID 42631651) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate
PubChem CID42631651
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O
InChIInChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3/b12-10-/t11-,15+,16+/m0/s1
InChIKeyCJQOKVDQHHONIF-USYVDOKNSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
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 (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate (CID 42631651) is methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate is COC(=O)/C=C1/CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O.
What is the InChIKey of methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate?
The InChIKey is CJQOKVDQHHONIF-USYVDOKNSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3/b12-10-/t11-,15+,16+/m0/s1.
What are the key properties of methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate?
methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate is sourced from PubChem (CID 42631651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).