(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal

C20H38O2Si — CID 57033911

IUPAC(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal
SMILESC[C@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]21
InChIInChI=1S/C20H38O2Si/c1-15(12-14-21)20(5)13-11-16-17(20)9-8-10-18(16)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17-,18+,20-/m1/s1
InChIKeyCSCMFCYJYSOFSJ-YFYQMDMQSA-N
MW338.61 g/mol
LogP5.82
Rot. Bonds5

About (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal

(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal (PubChem CID 57033911) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal
PubChem CID57033911
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal
SMILESC[C@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]21
InChIInChI=1S/C20H38O2Si/c1-15(12-14-21)20(5)13-11-16-17(20)9-8-10-18(16)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17-,18+,20-/m1/s1
InChIKeyCSCMFCYJYSOFSJ-YFYQMDMQSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal with MolForge

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Related Compounds

(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(8R)-8-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-2-methylnona-3,5-dien-2-ol
CID 57139542
(6R)-6-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
CID 57089693
[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904845
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
(1R,3S,4aS,5R,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-5-triethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxylic acid
CID 122189279
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
[(1R,3aR,4S,7aR)-7a-methyl-1-pent-4-yn-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105626
(5S)-5-[(2R)-2-[(1R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221018

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal?
The IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal (CID 57033911) is (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal.
What is the SMILES notation for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal?
The canonical SMILES for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal is C[C@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@H]21.
What is the InChIKey of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal?
The InChIKey is CSCMFCYJYSOFSJ-YFYQMDMQSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15(12-14-21)20(5)13-11-16-17(20)9-8-10-18(16)22-23(6,7)19(2,3)4/h14-18H,8-13H2,1-7H3/t15-,16-,17-,18+,20-/m1/s1.
What are the key properties of (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal?
(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal has a molecular weight of 338.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal is sourced from PubChem (CID 57033911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).