(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

C32H56O4Si — CID 67793287

IUPAC(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESCCCC(CCC)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H56O4Si/c1-9-12-24(13-10-2)22-34-29-15-11-14-25-17-16-23(3)28(31(25)29)19-18-26-20-27(21-30(33)35-26)36-37(7,8)32(4,5)6/h14,16-17,23-24,26-29,31H,9-13,15,18-22H2,1-8H3/t23-,26-,27-,28+,29+,31+/m1/s1
InChIKeyWEBJAUIITHYRDR-JREXFKCGSA-N
MW532.88 g/mol
LogP8.62
Rot. Bonds12

About (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (PubChem CID 67793287) has the molecular formula C32H56O4Si and a molecular weight of 532.88 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
PubChem CID67793287
Molecular FormulaC32H56O4Si
Molecular Weight532.88 g/mol
Exact Mass532.39
IUPAC Name(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESCCCC(CCC)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H56O4Si/c1-9-12-24(13-10-2)22-34-29-15-11-14-25-17-16-23(3)28(31(25)29)19-18-26-20-27(21-30(33)35-26)36-37(7,8)32(4,5)6/h14,16-17,23-24,26-29,31H,9-13,15,18-22H2,1-8H3/t23-,26-,27-,28+,29+,31+/m1/s1
InChIKeyWEBJAUIITHYRDR-JREXFKCGSA-N
XLogP8.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (CID 67793287) is (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is CCCC(CCC)CO[C@H]1CCC=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The InChIKey is WEBJAUIITHYRDR-JREXFKCGSA-N. The full InChI is InChI=1S/C32H56O4Si/c1-9-12-24(13-10-2)22-34-29-15-11-14-25-17-16-23(3)28(31(25)29)19-18-26-20-27(21-30(33)35-26)36-37(7,8)32(4,5)6/h14,16-17,23-24,26-29,31H,9-13,15,18-22H2,1-8H3/t23-,26-,27-,28+,29+,31+/m1/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one has a molecular weight of 532.88 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is sourced from PubChem (CID 67793287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).