(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol

C20H38O2Si — CID 21309369

IUPAC(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol
SMILESC[C@H](CO)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h10,15,17-18,21H,8-9,11-14H2,1-7H3/t15-,17+,18+,20-/m1/s1
InChIKeyNRGLPKVSTMSALB-HGKSCXNLSA-N
MW338.61 g/mol
LogP5.53
Rot. Bonds4

About (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol

(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol (PubChem CID 21309369) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol
PubChem CID21309369
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol
SMILESC[C@H](CO)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h10,15,17-18,21H,8-9,11-14H2,1-7H3/t15-,17+,18+,20-/m1/s1
InChIKeyNRGLPKVSTMSALB-HGKSCXNLSA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol (CID 21309369) is (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol is C[C@H](CO)C1=CCC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol?
The InChIKey is NRGLPKVSTMSALB-HGKSCXNLSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15(14-21)16-10-8-11-17-18(12-9-13-20(16,17)5)22-23(6,7)19(2,3)4/h10,15,17-18,21H,8-9,11-14H2,1-7H3/t15-,17+,18+,20-/m1/s1.
What are the key properties of (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol?
(2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol has a molecular weight of 338.61 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]propan-1-ol is sourced from PubChem (CID 21309369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).