[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate

C20H26O4S — CID 10570652

IUPAC[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H26O4S/c1-14(2)16-9-10-17(12-25-13-19(21)23-3)18(11-16)24-20(22)15-7-5-4-6-8-15/h4-8,10,14,16,18H,9,11-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyHYJVPUCTNXRXIR-AEFFLSMTSA-N
MW362.49 g/mol
LogP4.11
Rot. Bonds7

About [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate

[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate (PubChem CID 10570652) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate
PubChem CID10570652
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate
SMILESCOC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H26O4S/c1-14(2)16-9-10-17(12-25-13-19(21)23-3)18(11-16)24-20(22)15-7-5-4-6-8-15/h4-8,10,14,16,18H,9,11-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyHYJVPUCTNXRXIR-AEFFLSMTSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate (CID 10570652) is [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate is COC(=O)CSCC1=CC[C@@H](C(C)C)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate?
The InChIKey is HYJVPUCTNXRXIR-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26O4S/c1-14(2)16-9-10-17(12-25-13-19(21)23-3)18(11-16)24-20(22)15-7-5-4-6-8-15/h4-8,10,14,16,18H,9,11-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate?
[(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate has a molecular weight of 362.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-5-propan-2-ylcyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 10570652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).