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

C27H43F3O5Si — CID 70403699

IUPAC(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@@H](O)CC[C@]2(OCC(F)(F)F)[C@H]1CC21OCCO1)C1CCCCC1
InChIInChI=1S/C27H43F3O5Si/c1-24(2,3)36(4,5)35-23(19-9-7-6-8-10-19)12-11-20-21-17-26(32-15-16-33-26)25(21,14-13-22(20)31)34-18-27(28,29)30/h19-23,31H,6-10,13-18H2,1-5H3/t20-,21-,22-,23+,25-/m0/s1
InChIKeyWNCDNDPJJHTEBX-WHGMEAMLSA-N
MW532.72 g/mol
LogP5.81
Rot. Bonds5

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

(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70403699) has the molecular formula C27H43F3O5Si and a molecular weight of 532.72 g/mol. Its IUPAC name is (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID70403699
Molecular FormulaC27H43F3O5Si
Molecular Weight532.72 g/mol
Exact Mass532.28
IUPAC Name(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@@H](O)CC[C@]2(OCC(F)(F)F)[C@H]1CC21OCCO1)C1CCCCC1
InChIInChI=1S/C27H43F3O5Si/c1-24(2,3)36(4,5)35-23(19-9-7-6-8-10-19)12-11-20-21-17-26(32-15-16-33-26)25(21,14-13-22(20)31)34-18-27(28,29)30/h19-23,31H,6-10,13-18H2,1-5H3/t20-,21-,22-,23+,25-/m0/s1
InChIKeyWNCDNDPJJHTEBX-WHGMEAMLSA-N
XLogP5.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70403699) is (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@@H](O)CC[C@]2(OCC(F)(F)F)[C@H]1CC21OCCO1)C1CCCCC1.
What is the InChIKey of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is WNCDNDPJJHTEBX-WHGMEAMLSA-N. The full InChI is InChI=1S/C27H43F3O5Si/c1-24(2,3)36(4,5)35-23(19-9-7-6-8-10-19)12-11-20-21-17-26(32-15-16-33-26)25(21,14-13-22(20)31)34-18-27(28,29)30/h19-23,31H,6-10,13-18H2,1-5H3/t20-,21-,22-,23+,25-/m0/s1.
What are the key properties of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 532.72 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70403699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).