(1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C28H42O5Si — CID 67929514

About (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929514) has the molecular formula C28H42O5Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[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'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
• PubChem CID: 67929514
• Molecular Formula: C28H42O5Si
• Molecular Weight: 486.73 g/mol
• Exact Mass: 486.28
• IUPAC Name: (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
• SMILES: CC1[C@H]2[C@H](C#C[C@@H](COc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@]2(C)C12OCCO2
• InChI: InChI=1S/C28H42O5Si/c1-20-25-23(24(29)15-16-27(25,5)28(20)31-17-18-32-28)14-13-22(33-34(6,7)26(2,3)4)19-30-21-11-9-8-10-12-21/h8-12,20,22-25,29H,15-19H2,1-7H3/t20?,22-,23+,24-,25-,27+/m0/s1
• InChIKey: IXBSDJPMKOUKOT-CRORMNMQSA-N
• XLogP: 5.25
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[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'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929514) is (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[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'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[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'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC1[C@H]2[C@H](C#C[C@@H](COc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@]2(C)C12OCCO2.

What is the InChIKey of (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

The InChIKey is IXBSDJPMKOUKOT-CRORMNMQSA-N. The full InChI is InChI=1S/C28H42O5Si/c1-20-25-23(24(29)15-16-27(25,5)28(20)31-17-18-32-28)14-13-22(33-34(6,7)26(2,3)4)19-30-21-11-9-8-10-12-21/h8-12,20,22-25,29H,15-19H2,1-7H3/t20?,22-,23+,24-,25-,27+/m0/s1.

What are the key properties of (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

(1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 486.73 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).