(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

C28H42O4Si — CID 67932706

IUPAC(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
SMILESCC1[C@H]2[C@H](C#C[C@@H](CCc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]2C12OCCO2
InChIInChI=1S/C28H42O4Si/c1-20-26-23(25(29)17-16-24(26)28(20)30-18-19-31-28)15-14-22(32-33(5,6)27(2,3)4)13-12-21-10-8-7-9-11-21/h7-11,20,22-26,29H,12-13,16-19H2,1-6H3/t20?,22-,23-,24-,25+,26+/m1/s1
InChIKeyATAZDZLISJHMEU-DYIYWOCOSA-N
MW470.73 g/mol
LogP5.41
Rot. Bonds5

About (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

(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 (PubChem CID 67932706) has the molecular formula C28H42O4Si and a molecular weight of 470.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67932706
Molecular FormulaC28H42O4Si
Molecular Weight470.73 g/mol
Exact Mass470.29
IUPAC Name(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
SMILESCC1[C@H]2[C@H](C#C[C@@H](CCc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]2C12OCCO2
InChIInChI=1S/C28H42O4Si/c1-20-26-23(25(29)17-16-24(26)28(20)30-18-19-31-28)15-14-22(32-33(5,6)27(2,3)4)13-12-21-10-8-7-9-11-21/h7-11,20,22-26,29H,12-13,16-19H2,1-6H3/t20?,22-,23-,24-,25+,26+/m1/s1
InChIKeyATAZDZLISJHMEU-DYIYWOCOSA-N
XLogP5.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 55.41
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1[C@H]2[C@H](C#C[C@@H](CCc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@H]2C12OCCO2.
What is the InChIKey of (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?
The InChIKey is ATAZDZLISJHMEU-DYIYWOCOSA-N. The full InChI is InChI=1S/C28H42O4Si/c1-20-26-23(25(29)17-16-24(26)28(20)30-18-19-31-28)15-14-22(32-33(5,6)27(2,3)4)13-12-21-10-8-7-9-11-21/h7-11,20,22-26,29H,12-13,16-19H2,1-6H3/t20?,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.73 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67932706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).