(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one

C49H96O5Si4 — CID 87745898

IUPAC(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one
SMILESC[C@]12CCCC(=CC=C3C[C@H](C[C@@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O[Si](C)(C)C)CCC(=O)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C49H96O5Si4/c1-45(2,3)57(18,19)51-40-34-37(35-41(36-40)52-58(20,21)46(4,5)6)26-27-38-25-23-33-49(11)42(38)29-30-43(49)39(24-22-32-47(7,8)53-55(12,13)14)28-31-44(50)48(9,10)54-56(15,16)17/h26-27,39-43H,22-25,28-36H2,1-21H3/t39-,40+,41+,42-,43+,49-/m0/s1
InChIKeyQBVPERMIHAIQMH-IFBMJOSPSA-N
MW877.60 g/mol
LogP—
Rot. Bonds20

About (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one

(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one (PubChem CID 87745898) has the molecular formula C49H96O5Si4 and a molecular weight of 877.60 g/mol. Its IUPAC name is (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one.

Molecular Properties

Compound Name(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one
PubChem CID87745898
Molecular FormulaC49H96O5Si4
Molecular Weight877.60 g/mol
Exact Mass876.63
IUPAC Name(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one
SMILESC[C@]12CCCC(=CC=C3C[C@H](C[C@@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O[Si](C)(C)C)CCC(=O)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C49H96O5Si4/c1-45(2,3)57(18,19)51-40-34-37(35-41(36-40)52-58(20,21)46(4,5)6)26-27-38-25-23-33-49(11)42(38)29-30-43(49)39(24-22-32-47(7,8)53-55(12,13)14)28-31-44(50)48(9,10)54-56(15,16)17/h26-27,39-43H,22-25,28-36H2,1-21H3/t39-,40+,41+,42-,43+,49-/m0/s1
InChIKeyQBVPERMIHAIQMH-IFBMJOSPSA-N
XLogP—
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms58
Complexity1400

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500877.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one?
The IUPAC name of (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one (CID 87745898) is (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one.
What is the SMILES notation for (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one?
The canonical SMILES for (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one is C[C@]12CCCC(=CC=C3C[C@H](C[C@@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O[Si](C)(C)C)CCC(=O)C(C)(C)O[Si](C)(C)C.
What is the InChIKey of (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one?
The InChIKey is QBVPERMIHAIQMH-IFBMJOSPSA-N. The full InChI is InChI=1S/C49H96O5Si4/c1-45(2,3)57(18,19)51-40-34-37(35-41(36-40)52-58(20,21)46(4,5)6)26-27-38-25-23-33-49(11)42(38)29-30-43(49)39(24-22-32-47(7,8)53-55(12,13)14)28-31-44(50)48(9,10)54-56(15,16)17/h26-27,39-43H,22-25,28-36H2,1-21H3/t39-,40+,41+,42-,43+,49-/m0/s1.
What are the key properties of (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one?
(6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one has a molecular weight of 877.60 g/mol, XLogP of not available, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one is sourced from PubChem (CID 87745898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).