[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol

C28H48O4SSi — CID 56958713

IUPAC[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CCS(=O)(=O)c3ccccc3)[C@@H](CO)CC[C@@H]12
InChIInChI=1S/C28H48O4SSi/c1-26(2,3)34(7,8)32-25-16-18-28(6)23(21(20-29)14-15-24(28)27(25,4)5)17-19-33(30,31)22-12-10-9-11-13-22/h9-13,21,23-25,29H,14-20H2,1-8H3/t21-,23+,24+,25+,28-/m1/s1
InChIKeyYRUZHPAQUPSQJC-IZRCBWFOSA-N
MW508.84 g/mol
LogP6.70
Rot. Bonds7

About [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol

[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol (PubChem CID 56958713) has the molecular formula C28H48O4SSi and a molecular weight of 508.84 g/mol. Its IUPAC name is [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
PubChem CID56958713
Molecular FormulaC28H48O4SSi
Molecular Weight508.84 g/mol
Exact Mass508.30
IUPAC Name[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CCS(=O)(=O)c3ccccc3)[C@@H](CO)CC[C@@H]12
InChIInChI=1S/C28H48O4SSi/c1-26(2,3)34(7,8)32-25-16-18-28(6)23(21(20-29)14-15-24(28)27(25,4)5)17-19-33(30,31)22-12-10-9-11-13-22/h9-13,21,23-25,29H,14-20H2,1-8H3/t21-,23+,24+,25+,28-/m1/s1
InChIKeyYRUZHPAQUPSQJC-IZRCBWFOSA-N
XLogP6.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol with MolForge

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Related Compounds

(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 10839384
[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 24886166
[(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-1,2,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10770464
(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 127054597
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
4-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11631693
[(2S)-4-(benzenesulfonyl)-2-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]butan-2-yl]oxy-trimethylsilane
CID 11307070
[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide
CID 139060971
[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10698548
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol (CID 56958713) is [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CCS(=O)(=O)c3ccccc3)[C@@H](CO)CC[C@@H]12.
What is the InChIKey of [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The InChIKey is YRUZHPAQUPSQJC-IZRCBWFOSA-N. The full InChI is InChI=1S/C28H48O4SSi/c1-26(2,3)34(7,8)32-25-16-18-28(6)23(21(20-29)14-15-24(28)27(25,4)5)17-19-33(30,31)22-12-10-9-11-13-22/h9-13,21,23-25,29H,14-20H2,1-8H3/t21-,23+,24+,25+,28-/m1/s1.
What are the key properties of [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol has a molecular weight of 508.84 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 56958713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).