S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate

C25H34O4S — CID 134875496

IUPACS-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate
SMILESCCSC(=O)[C@H]1[C@@H]2CCC(=O)C[C@H]2C=C[C@H]1CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C25H34O4S/c1-3-30-25(27)24-19(9-10-20-16-21(26)11-14-23(20)24)6-4-5-15-29-17-18-7-12-22(28-2)13-8-18/h7-10,12-13,19-20,23-24H,3-6,11,14-17H2,1-2H3/t19-,20-,23-,24-/m1/s1
InChIKeyZVFARIOPKCOQOS-FAYOUJPWSA-N
MW430.61 g/mol
LogP5.45
Rot. Bonds10

About S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate

S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate (PubChem CID 134875496) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate
PubChem CID134875496
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC NameS-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate
SMILESCCSC(=O)[C@H]1[C@@H]2CCC(=O)C[C@H]2C=C[C@H]1CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C25H34O4S/c1-3-30-25(27)24-19(9-10-20-16-21(26)11-14-23(20)24)6-4-5-15-29-17-18-7-12-22(28-2)13-8-18/h7-10,12-13,19-20,23-24H,3-6,11,14-17H2,1-2H3/t19-,20-,23-,24-/m1/s1
InChIKeyZVFARIOPKCOQOS-FAYOUJPWSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate?
The IUPAC name of S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate (CID 134875496) is S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate.
What is the SMILES notation for S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate?
The canonical SMILES for S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate is CCSC(=O)[C@H]1[C@@H]2CCC(=O)C[C@H]2C=C[C@H]1CCCCOCc1ccc(OC)cc1.
What is the InChIKey of S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate?
The InChIKey is ZVFARIOPKCOQOS-FAYOUJPWSA-N. The full InChI is InChI=1S/C25H34O4S/c1-3-30-25(27)24-19(9-10-20-16-21(26)11-14-23(20)24)6-4-5-15-29-17-18-7-12-22(28-2)13-8-18/h7-10,12-13,19-20,23-24H,3-6,11,14-17H2,1-2H3/t19-,20-,23-,24-/m1/s1.
What are the key properties of S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate?
S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate has a molecular weight of 430.61 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (1R,2R,4aS,8aR)-2-[4-[(4-methoxyphenyl)methoxy]butyl]-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carbothioate is sourced from PubChem (CID 134875496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).