(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol

C21H36O2S2Si — CID 125034440

IUPAC(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@H](C1)CC1(SCCCS1)[C@@H]2CC[C@H]3O
InChIInChI=1S/C21H36O2S2Si/c1-19(2,3)26(4,5)23-16-9-10-20-15(13-16)14-21(24-11-6-12-25-21)17(20)7-8-18(20)22/h9-10,15-18,22H,6-8,11-14H2,1-5H3/t15-,16-,17-,18-,20-/m1/s1
InChIKeyJMLGRMQWNSLYPW-HGJKNBTDSA-N
MW412.74 g/mol
LogP5.68
Rot. Bonds2

About (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol

(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol (PubChem CID 125034440) has the molecular formula C21H36O2S2Si and a molecular weight of 412.74 g/mol. Its IUPAC name is (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol.

Molecular Properties

Compound Name(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol
PubChem CID125034440
Molecular FormulaC21H36O2S2Si
Molecular Weight412.74 g/mol
Exact Mass412.19
IUPAC Name(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@H](C1)CC1(SCCCS1)[C@@H]2CC[C@H]3O
InChIInChI=1S/C21H36O2S2Si/c1-19(2,3)26(4,5)23-16-9-10-20-15(13-16)14-21(24-11-6-12-25-21)17(20)7-8-18(20)22/h9-10,15-18,22H,6-8,11-14H2,1-5H3/t15-,16-,17-,18-,20-/m1/s1
InChIKeyJMLGRMQWNSLYPW-HGJKNBTDSA-N
XLogP5.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 117070022
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-cyclopropyl-6,10-dithiaspiro[4.5]decan-4-ol
CID 134938923
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 24865686
(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclopent-2-en-1-ol
CID 11746757
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol?
The IUPAC name of (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol (CID 125034440) is (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol.
What is the SMILES notation for (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol?
The canonical SMILES for (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@@]23[C@H](C1)CC1(SCCCS1)[C@@H]2CC[C@H]3O.
What is the InChIKey of (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol?
The InChIKey is JMLGRMQWNSLYPW-HGJKNBTDSA-N. The full InChI is InChI=1S/C21H36O2S2Si/c1-19(2,3)26(4,5)23-16-9-10-20-15(13-16)14-21(24-11-6-12-25-21)17(20)7-8-18(20)22/h9-10,15-18,22H,6-8,11-14H2,1-5H3/t15-,16-,17-,18-,20-/m1/s1.
What are the key properties of (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol?
(1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol has a molecular weight of 412.74 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aR,7S,9aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[1,2,3,3a,5,5a,6,7-octahydrocyclopenta[i]indene-4,2'-1,3-dithiane]-1-ol is sourced from PubChem (CID 125034440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).