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

C19H26O4S — CID 11792174

IUPAC[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C\[S@@](C)=O)[C@@H]2C
InChIInChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,17H,6-7,11H2,1-5H3/b9-8-/t13-,17-,19+,24+/m0/s1
InChIKeyGJJOCUQOAXECJY-JWGMZJDFSA-N
MW350.48 g/mol
LogP3.46
Rot. Bonds3

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

[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate (PubChem CID 11792174) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
PubChem CID11792174
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C\[S@@](C)=O)[C@@H]2C
InChIInChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,17H,6-7,11H2,1-5H3/b9-8-/t13-,17-,19+,24+/m0/s1
InChIKeyGJJOCUQOAXECJY-JWGMZJDFSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate?
The IUPAC name of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate (CID 11792174) is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate.
What is the SMILES notation for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate?
The canonical SMILES for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C\[S@@](C)=O)[C@@H]2C.
What is the InChIKey of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate?
The InChIKey is GJJOCUQOAXECJY-JWGMZJDFSA-N. The full InChI is InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,17H,6-7,11H2,1-5H3/b9-8-/t13-,17-,19+,24+/m0/s1.
What are the key properties of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate?
[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate has a molecular weight of 350.48 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate is sourced from PubChem (CID 11792174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).