(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C26H44O4Si — CID 10253127

IUPAC(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@H]1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@@H]2C12OCCO2
InChIInChI=1S/C26H44O4Si/c1-18-24-20(22(27)14-13-21(24)26(18)28-16-17-29-26)12-15-23(19-10-8-7-9-11-19)30-31(5,6)25(2,3)4/h18-24,27H,7-11,13-14,16-17H2,1-6H3/t18-,20+,21+,22-,23-,24-/m1/s1
InChIKeyRYQQQHXUZRHFRH-LZLYWRCYSA-N
MW448.72 g/mol
LogP5.36
Rot. Bonds3

About (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 10253127) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID10253127
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@H]1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@@H]2C12OCCO2
InChIInChI=1S/C26H44O4Si/c1-18-24-20(22(27)14-13-21(24)26(18)28-16-17-29-26)12-15-23(19-10-8-7-9-11-19)30-31(5,6)25(2,3)4/h18-24,27H,7-11,13-14,16-17H2,1-6H3/t18-,20+,21+,22-,23-,24-/m1/s1
InChIKeyRYQQQHXUZRHFRH-LZLYWRCYSA-N
XLogP5.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'R,2'S,3'R,6'S)-2'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929571
(1'R,2'R,3'S,6'R)-2'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67932706
(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929726
(1S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopent-2-en-1-ol
CID 14571578
(1'S,2'S,3'R,6'S)-2'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-phenylbut-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67932829
(3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 70401003
(1'R,2'S,3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 18604201
tert-butyl-(1-cyclopentylprop-2-ynoxy)-dimethylsilane
CID 14314323
(1'R,2'S,3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929483
(1'R,2'S,3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 57049980
(1S,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8-methyl-6-(2,2,2-trifluoroethoxy)bicyclo[4.2.0]octan-7-one
CID 22837604
(1'R,2'S,3'R,6'S)-2'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 18604175

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 10253127) is (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is C[C@@H]1[C@@H]2[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@H](O)CC[C@@H]2C12OCCO2.
What is the InChIKey of (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is RYQQQHXUZRHFRH-LZLYWRCYSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-18-24-20(22(27)14-13-21(24)26(18)28-16-17-29-26)12-15-23(19-10-8-7-9-11-19)30-31(5,6)25(2,3)4/h18-24,27H,7-11,13-14,16-17H2,1-6H3/t18-,20+,21+,22-,23-,24-/m1/s1.
What are the key properties of (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 448.72 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 10253127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).