(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide

C36H71O9S2Si2-3 — CID 160770108

IUPAC(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide
SMILESC=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.[S-2].[SH-]
InChIInChI=1S/C18H36O5Si.C18H34O4Si.H2S.S/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;;/h12-16,19-20H,8-11H2,1-7H3;9,12-16,19H,1,10-11H2,2-8H3;1H2;/q;;;-2/p-1/t2*12-,13-,14+,15+,16-;;/m00../s1
InChIKeyRZEWMMLDCNHAIK-UYZIIZLHSA-M
MW768.26 g/mol
LogP6.49
Rot. Bonds5

About (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide

(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide (PubChem CID 160770108) has the molecular formula C36H71O9S2Si2-3 and a molecular weight of 768.26 g/mol. Its IUPAC name is (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide.

Molecular Properties

Compound Name(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide
PubChem CID160770108
Molecular FormulaC36H71O9S2Si2-3
Molecular Weight768.26 g/mol
Exact Mass767.41
IUPAC Name(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide
SMILESC=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.[S-2].[SH-]
InChIInChI=1S/C18H36O5Si.C18H34O4Si.H2S.S/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;;/h12-16,19-20H,8-11H2,1-7H3;9,12-16,19H,1,10-11H2,2-8H3;1H2;/q;;;-2/p-1/t2*12-,13-,14+,15+,16-;;/m00../s1
InChIKeyRZEWMMLDCNHAIK-UYZIIZLHSA-M
XLogP6.49
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.26
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide?
The IUPAC name of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide (CID 160770108) is (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide.
What is the SMILES notation for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide?
The canonical SMILES for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide is C=C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.C[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.[S-2].[SH-].
What is the InChIKey of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide?
The InChIKey is RZEWMMLDCNHAIK-UYZIIZLHSA-M. The full InChI is InChI=1S/C18H36O5Si.C18H34O4Si.H2S.S/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7;1-9-12(2)16-13(19)10-14-15(21-16)11-20-23(22-14,17(3,4)5)18(6,7)8;;/h12-16,19-20H,8-11H2,1-7H3;9,12-16,19H,1,10-11H2,2-8H3;1H2;/q;;;-2/p-1/t2*12-,13-,14+,15+,16-;;/m00../s1.
What are the key properties of (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide?
(4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide has a molecular weight of 768.26 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8aR)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;sulfanide;sulfide is sourced from PubChem (CID 160770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).