phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate

C40H62O4SSi2 — CID 54403322

IUPACphenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O[Si](C)(C)C(C)(C)C)(SC(=O)Oc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H62O4SSi2/c1-14-32-24-25-34-30(19-18-26-39(32,34)9)22-23-31-27-40(44-47(12,13)38(6,7)8,45-36(41)42-33-20-16-15-17-21-33)28-35(29(31)2)43-46(10,11)37(3,4)5/h15-17,20-24,34-35H,2,14,18-19,25-28H2,1,3-13H3/t34-,35-,39+,40-/m0/s1
InChIKeyVOYXVPACQLLHMY-SHBKHTNSSA-N
MW695.17 g/mol
LogP12.78
Rot. Bonds8

About phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate

phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate (PubChem CID 54403322) has the molecular formula C40H62O4SSi2 and a molecular weight of 695.17 g/mol. Its IUPAC name is phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate.

Molecular Properties

Compound Namephenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
PubChem CID54403322
Molecular FormulaC40H62O4SSi2
Molecular Weight695.17 g/mol
Exact Mass694.39
IUPAC Namephenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O[Si](C)(C)C(C)(C)C)(SC(=O)Oc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H62O4SSi2/c1-14-32-24-25-34-30(19-18-26-39(32,34)9)22-23-31-27-40(44-47(12,13)38(6,7)8,45-36(41)42-33-20-16-15-17-21-33)28-35(29(31)2)43-46(10,11)37(3,4)5/h15-17,20-24,34-35H,2,14,18-19,25-28H2,1,3-13H3/t34-,35-,39+,40-/m0/s1
InChIKeyVOYXVPACQLLHMY-SHBKHTNSSA-N
XLogP12.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate with MolForge

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Related Compounds

1alpha,3beta-bis(tert-butyldimethylsilyloxy)-20(S)-phenoxycarbonylthiopregna-5,7,16-triene
CID 12019511
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-phenoxycarbonylthio-pregna-5,7,16-triene
CID 12019512
phenyl [(1S,3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 53802179
phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 54283872
phenyl [(1S,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
CID 54403321
phenyl 1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylformate
CID 87346817
phenyl [(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylformate
CID 87346818
phenyl [(1S)-1-[(3aS,7aS)-4-[2-[5,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylformate
CID 87347464
phenyl 1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylformate
CID 88102448
phenyl [(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylformate
CID 88102449
phenyl 1-[(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanylformate
CID 88102942
phenyl 1-[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanylformate
CID 88102946

Frequently Asked Questions

What is the IUPAC name of phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate?
The IUPAC name of phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate (CID 54403322) is phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate.
What is the SMILES notation for phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate?
The canonical SMILES for phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CC[C@@H]23)C[C@](O[Si](C)(C)C(C)(C)C)(SC(=O)Oc2ccccc2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate?
The InChIKey is VOYXVPACQLLHMY-SHBKHTNSSA-N. The full InChI is InChI=1S/C40H62O4SSi2/c1-14-32-24-25-34-30(19-18-26-39(32,34)9)22-23-31-27-40(44-47(12,13)38(6,7)8,45-36(41)42-33-20-16-15-17-21-33)28-35(29(31)2)43-46(10,11)37(3,4)5/h15-17,20-24,34-35H,2,14,18-19,25-28H2,1,3-13H3/t34-,35-,39+,40-/m0/s1.
What are the key properties of phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate?
phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate has a molecular weight of 695.17 g/mol, XLogP of 12.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate is sourced from PubChem (CID 54403322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).