(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one

C28H54O4Si2 — CID 11272203

IUPAC(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C(=O)/C(=C\O)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si2/c1-11-34(12-2,13-3)32-24-17-19-28(8)23(16-15-22(21-29)25(28)30)27(24,7)18-14-20-31-33(9,10)26(4,5)6/h21,23-24,29H,11-20H2,1-10H3/b22-21-/t23-,24+,27-,28-/m0/s1
InChIKeyAQRLTAYWJHVIQU-LWTQCCIXSA-N
MW510.91 g/mol
LogP8.41
Rot. Bonds10

About (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one

(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one (PubChem CID 11272203) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one
PubChem CID11272203
Molecular FormulaC28H54O4Si2
Molecular Weight510.91 g/mol
Exact Mass510.36
IUPAC Name(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C(=O)/C(=C\O)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O4Si2/c1-11-34(12-2,13-3)32-24-17-19-28(8)23(16-15-22(21-29)25(28)30)27(24,7)18-14-20-31-33(9,10)26(4,5)6/h21,23-24,29H,11-20H2,1-10H3/b22-21-/t23-,24+,27-,28-/m0/s1
InChIKeyAQRLTAYWJHVIQU-LWTQCCIXSA-N
XLogP8.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one (CID 11272203) is (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one is CC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)C(=O)/C(=C\O)CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is AQRLTAYWJHVIQU-LWTQCCIXSA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-11-34(12-2,13-3)32-24-17-19-28(8)23(16-15-22(21-29)25(28)30)27(24,7)18-14-20-31-33(9,10)26(4,5)6/h21,23-24,29H,11-20H2,1-10H3/b22-21-/t23-,24+,27-,28-/m0/s1.
What are the key properties of (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
(2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 510.91 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(hydroxymethylidene)-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 11272203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).