[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol

C29H58O3Si2 — CID 101339514

IUPAC[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
SMILESCC1=C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H58O3Si2/c1-19(2)34(20(3)4,21(5)6)32-27-15-14-22(7)28-24(27)16-23(8)25(17-30)26(28)18-31-33(12,13)29(9,10)11/h16,19-22,24-28,30H,14-15,17-18H2,1-13H3/t22-,24-,25+,26+,27-,28+/m0/s1
InChIKeyMTMUPFNIBBKAME-RPXGRCMXSA-N
MW510.95 g/mol
LogP8.42
Rot. Bonds9

About [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol

[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol (PubChem CID 101339514) has the molecular formula C29H58O3Si2 and a molecular weight of 510.95 g/mol. Its IUPAC name is [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
PubChem CID101339514
Molecular FormulaC29H58O3Si2
Molecular Weight510.95 g/mol
Exact Mass510.39
IUPAC Name[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
SMILESCC1=C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H58O3Si2/c1-19(2)34(20(3)4,21(5)6)32-27-15-14-22(7)28-24(27)16-23(8)25(17-30)26(28)18-31-33(12,13)29(9,10)11/h16,19-22,24-28,30H,14-15,17-18H2,1-13H3/t22-,24-,25+,26+,27-,28+/m0/s1
InChIKeyMTMUPFNIBBKAME-RPXGRCMXSA-N
XLogP8.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol (CID 101339514) is [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol is CC1=C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
The InChIKey is MTMUPFNIBBKAME-RPXGRCMXSA-N. The full InChI is InChI=1S/C29H58O3Si2/c1-19(2)34(20(3)4,21(5)6)32-27-15-14-22(7)28-24(27)16-23(8)25(17-30)26(28)18-31-33(12,13)29(9,10)11/h16,19-22,24-28,30H,14-15,17-18H2,1-13H3/t22-,24-,25+,26+,27-,28+/m0/s1.
What are the key properties of [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol?
[(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol has a molecular weight of 510.95 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,5S,8S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 101339514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).