[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol

C28H44O4Si2 — CID 10051726

IUPAC[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@]1(C#C/C=C\C#C[Si](C)(C)C)CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C28H44O4Si2/c1-26(2,3)34(7,8)32-27(16-12-9-10-15-19-33(4,5)6)21-23(22-29)20-24-25(27)31-28(30-24)17-13-11-14-18-28/h9-10,20,24-25,29H,11,13-14,17-18,21-22H2,1-8H3/b10-9-/t24-,25-,27+/m0/s1
InChIKeyOVLRDJNKZPAXFW-TWEGHTRWSA-N
MW500.83 g/mol
LogP5.95
Rot. Bonds3

About [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol

[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol (PubChem CID 10051726) has the molecular formula C28H44O4Si2 and a molecular weight of 500.83 g/mol. Its IUPAC name is [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol.

Molecular Properties

Compound Name[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
PubChem CID10051726
Molecular FormulaC28H44O4Si2
Molecular Weight500.83 g/mol
Exact Mass500.28
IUPAC Name[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@]1(C#C/C=C\C#C[Si](C)(C)C)CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C28H44O4Si2/c1-26(2,3)34(7,8)32-27(16-12-9-10-15-19-33(4,5)6)21-23(22-29)20-24-25(27)31-28(30-24)17-13-11-14-18-28/h9-10,20,24-25,29H,11,13-14,17-18,21-22H2,1-8H3/b10-9-/t24-,25-,27+/m0/s1
InChIKeyOVLRDJNKZPAXFW-TWEGHTRWSA-N
XLogP5.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 55.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
CID 140808404
tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
CID 10026281
(1s,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129712971
(1r,4s,5r)-4-(t-Butyldimethylsilyloxy)-5-((s)-1,4-dioxaspiro[4.5]decan-2-yl)cyclohex-2-enol
CID 129713012
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
[(1R,5R,7R,8R)-8-(methoxymethoxy)-7-(methoxymethoxymethyl)-7-methyl-5-(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]oct-3-en-4-yl]methanol
CID 162406230
1-[(3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]propan-1-ol
CID 169294477
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10323728
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
CID 10973645
[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 100926778

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The IUPAC name of [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol (CID 10051726) is [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol.
What is the SMILES notation for [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The canonical SMILES for [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol is CC(C)(C)[Si](C)(C)O[C@]1(C#C/C=C\C#C[Si](C)(C)C)CC(CO)=C[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
The InChIKey is OVLRDJNKZPAXFW-TWEGHTRWSA-N. The full InChI is InChI=1S/C28H44O4Si2/c1-26(2,3)34(7,8)32-27(16-12-9-10-15-19-33(4,5)6)21-23(22-29)20-24-25(27)31-28(30-24)17-13-11-14-18-28/h9-10,20,24-25,29H,11,13-14,17-18,21-22H2,1-8H3/b10-9-/t24-,25-,27+/m0/s1.
What are the key properties of [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol?
[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol has a molecular weight of 500.83 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol is sourced from PubChem (CID 10051726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).