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

C28H56O3Si — CID 71481305

IUPAC(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]12C
InChIInChI=1S/C28H56O3Si/c1-21(20-31-32(8,9)26(2,3)4)23-16-17-24-25(29)18-15-22(28(23,24)7)14-12-10-11-13-19-27(5,6)30/h21-25,29-30H,10-20H2,1-9H3/t21-,22-,23-,24+,25+,28-/m1/s1
InChIKeyMVIGFJORIGNJHN-BRMWOSQNSA-N
MW468.84 g/mol
LogP7.56
Rot. Bonds11

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

(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 71481305) has the molecular formula C28H56O3Si and a molecular weight of 468.84 g/mol. Its IUPAC name is (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID71481305
Molecular FormulaC28H56O3Si
Molecular Weight468.84 g/mol
Exact Mass468.40
IUPAC Name(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]12C
InChIInChI=1S/C28H56O3Si/c1-21(20-31-32(8,9)26(2,3)4)23-16-17-24-25(29)18-15-22(28(23,24)7)14-12-10-11-13-19-27(5,6)30/h21-25,29-30H,10-20H2,1-9H3/t21-,22-,23-,24+,25+,28-/m1/s1
InChIKeyMVIGFJORIGNJHN-BRMWOSQNSA-N
XLogP7.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 71483561
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 176656826
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 147105113
6-[2-butyl-3-(1-hydroxyethyl)-2-methylcyclopentyl]-2-methylhexan-2-ol
CID 143286899
(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylhexane-2,5-diol
CID 71386840
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
CID 69233724
(6S)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 71662955
(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 69304777
tert-butyl-[2-[(8S,9S,10R,13S,14S,17R)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-dimethylsilane
CID 67926895

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 71481305) is (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]12C.
What is the InChIKey of (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is MVIGFJORIGNJHN-BRMWOSQNSA-N. The full InChI is InChI=1S/C28H56O3Si/c1-21(20-31-32(8,9)26(2,3)4)23-16-17-24-25(29)18-15-22(28(23,24)7)14-12-10-11-13-19-27(5,6)30/h21-25,29-30H,10-20H2,1-9H3/t21-,22-,23-,24+,25+,28-/m1/s1.
What are the key properties of (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 468.84 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 71481305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).