(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

C24H42O4Si — CID 57049980

IUPAC(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
SMILESCCCCC[C@@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O4Si/c1-7-8-9-10-18(28-29(5,6)23(2,3)4)11-12-19-20-17-24(26-15-16-27-24)21(20)13-14-22(19)25/h18-22,25H,7-10,13-17H2,1-6H3/t18-,19+,20+,21-,22+/m0/s1
InChIKeyQSZHCZXVKWCBRV-AHJNKEMKSA-N
MW422.68 g/mol
LogP5.11
Rot. Bonds6

About (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

(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 (PubChem CID 57049980) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57049980
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(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
SMILESCCCCC[C@@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H42O4Si/c1-7-8-9-10-18(28-29(5,6)23(2,3)4)11-12-19-20-17-24(26-15-16-27-24)21(20)13-14-22(19)25/h18-22,25H,7-10,13-17H2,1-6H3/t18-,19+,20+,21-,22+/m0/s1
InChIKeyQSZHCZXVKWCBRV-AHJNKEMKSA-N
XLogP5.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QSZHCZXVKWCBRV-AHJNKEMKSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-7-8-9-10-18(28-29(5,6)23(2,3)4)11-12-19-20-17-24(26-15-16-27-24)21(20)13-14-22(19)25/h18-22,25H,7-10,13-17H2,1-6H3/t18-,19+,20+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57049980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).