[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate

C19H28O3S — CID 162904226

IUPAC[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
SMILESCC(C)=C1C[C@@]2(C)[C@@H](CC1=O)C[C@H](OC(=O)/C=C\CS)C[C@@H]2C
InChIInChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-5-7-23/h5-6,13-15,23H,7-11H2,1-4H3/b6-5-/t13-,14+,15+,19+/m0/s1
InChIKeyUJGGTPOZNYWRBS-SYDGSADOSA-N
MW336.50 g/mol
LogP4.14
Rot. Bonds3

About [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate

[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate (PubChem CID 162904226) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate.

Molecular Properties

Compound Name[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
PubChem CID162904226
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
SMILESCC(C)=C1C[C@@]2(C)[C@@H](CC1=O)C[C@H](OC(=O)/C=C\CS)C[C@@H]2C
InChIInChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-5-7-23/h5-6,13-15,23H,7-11H2,1-4H3/b6-5-/t13-,14+,15+,19+/m0/s1
InChIKeyUJGGTPOZNYWRBS-SYDGSADOSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate?
The IUPAC name of [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate (CID 162904226) is [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate.
What is the SMILES notation for [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate?
The canonical SMILES for [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate is CC(C)=C1C[C@@]2(C)[C@@H](CC1=O)C[C@H](OC(=O)/C=C\CS)C[C@@H]2C.
What is the InChIKey of [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate?
The InChIKey is UJGGTPOZNYWRBS-SYDGSADOSA-N. The full InChI is InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-5-7-23/h5-6,13-15,23H,7-11H2,1-4H3/b6-5-/t13-,14+,15+,19+/m0/s1.
What are the key properties of [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate?
[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate has a molecular weight of 336.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate is sourced from PubChem (CID 162904226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).