2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane

C26H38OS — CID 142012986

IUPAC2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@]2(C)C(C(C)SCC3(CC)CO3)=CCC12
InChIInChI=1S/C26H38OS/c1-5-26(17-27-26)18-28-20(3)23-14-15-24-22(11-8-16-25(23,24)4)13-12-21-10-7-6-9-19(21)2/h12-14,20,24H,2,5-11,15-18H2,1,3-4H3/b21-12-,22-13+/t20?,24?,25-,26?/m1/s1
InChIKeyVDCUKNLZCCODLZ-DWCLGUTESA-N
MW398.66 g/mol
LogP7.41
Rot. Bonds6

About 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane

2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane (PubChem CID 142012986) has the molecular formula C26H38OS and a molecular weight of 398.66 g/mol. Its IUPAC name is 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane.

Molecular Properties

Compound Name2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane
PubChem CID142012986
Molecular FormulaC26H38OS
Molecular Weight398.66 g/mol
Exact Mass398.26
IUPAC Name2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane
SMILESC=C1CCCC/C1=C/C=C1\CCC[C@]2(C)C(C(C)SCC3(CC)CO3)=CCC12
InChIInChI=1S/C26H38OS/c1-5-26(17-27-26)18-28-20(3)23-14-15-24-22(11-8-16-25(23,24)4)13-12-21-10-7-6-9-19(21)2/h12-14,20,24H,2,5-11,15-18H2,1,3-4H3/b21-12-,22-13+/t20?,24?,25-,26?/m1/s1
InChIKeyVDCUKNLZCCODLZ-DWCLGUTESA-N
XLogP7.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane?
The IUPAC name of 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane (CID 142012986) is 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane.
What is the SMILES notation for 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane?
The canonical SMILES for 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane is C=C1CCCC/C1=C/C=C1\CCC[C@]2(C)C(C(C)SCC3(CC)CO3)=CCC12.
What is the InChIKey of 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane?
The InChIKey is VDCUKNLZCCODLZ-DWCLGUTESA-N. The full InChI is InChI=1S/C26H38OS/c1-5-26(17-27-26)18-28-20(3)23-14-15-24-22(11-8-16-25(23,24)4)13-12-21-10-7-6-9-19(21)2/h12-14,20,24H,2,5-11,15-18H2,1,3-4H3/b21-12-,22-13+/t20?,24?,25-,26?/m1/s1.
What are the key properties of 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane?
2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane has a molecular weight of 398.66 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylmethyl]-2-ethyloxirane is sourced from PubChem (CID 142012986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).