(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol

C34H52O5Si — CID 135041710

IUPAC(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
SMILESCOCOC1CC(C)C[C@H]2C[C@H](O)[C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CCCO
InChIInChI=1S/C34H52O5Si/c1-26-22-27-24-31(36)30(34(27,19-13-20-35)32(23-26)38-25-37-5)18-12-21-39-40(33(2,3)4,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,26-27,30-32,35-36H,12-13,18-25H2,1-5H3/t26?,27-,30+,31-,32?,34?/m0/s1
InChIKeyMDDSXQCCIDPSFQ-AWYSFQABSA-N
MW568.87 g/mol
LogP5.52
Rot. Bonds13

About (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol

(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol (PubChem CID 135041710) has the molecular formula C34H52O5Si and a molecular weight of 568.87 g/mol. Its IUPAC name is (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol.

Molecular Properties

Compound Name(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
PubChem CID135041710
Molecular FormulaC34H52O5Si
Molecular Weight568.87 g/mol
Exact Mass568.36
IUPAC Name(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol
SMILESCOCOC1CC(C)C[C@H]2C[C@H](O)[C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CCCO
InChIInChI=1S/C34H52O5Si/c1-26-22-27-24-31(36)30(34(27,19-13-20-35)32(23-26)38-25-37-5)18-12-21-39-40(33(2,3)4,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,26-27,30-32,35-36H,12-13,18-25H2,1-5H3/t26?,27-,30+,31-,32?,34?/m0/s1
InChIKeyMDDSXQCCIDPSFQ-AWYSFQABSA-N
XLogP5.52
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The IUPAC name of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol (CID 135041710) is (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol.
What is the SMILES notation for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The canonical SMILES for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol is COCOC1CC(C)C[C@H]2C[C@H](O)[C@@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C12CCCO.
What is the InChIKey of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
The InChIKey is MDDSXQCCIDPSFQ-AWYSFQABSA-N. The full InChI is InChI=1S/C34H52O5Si/c1-26-22-27-24-31(36)30(34(27,19-13-20-35)32(23-26)38-25-37-5)18-12-21-39-40(33(2,3)4,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,26-27,30-32,35-36H,12-13,18-25H2,1-5H3/t26?,27-,30+,31-,32?,34?/m0/s1.
What are the key properties of (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol?
(1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol has a molecular weight of 568.87 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS)-1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7a-(3-hydroxypropyl)-7-(methoxymethoxy)-5-methyl-1,2,3,3a,4,5,6,7-octahydroinden-2-ol is sourced from PubChem (CID 135041710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).