(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

C28H42O4Si — CID 67932829

IUPAC(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
SMILESCC1[C@@H]2[C@@H](C#C[C@@](C)(Cc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H]2C12OCCO2
InChIInChI=1S/C28H42O4Si/c1-20-25-22(24(29)14-13-23(25)28(20)30-17-18-31-28)15-16-27(5,19-21-11-9-8-10-12-21)32-33(6,7)26(2,3)4/h8-12,20,22-25,29H,13-14,17-19H2,1-7H3/t20?,22-,23-,24+,25+,27-/m0/s1
InChIKeyHWANHUJOMBZPIY-NWOHGOIWSA-N
MW470.73 g/mol
LogP5.41
Rot. Bonds4

About (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

(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 (PubChem CID 67932829) has the molecular formula C28H42O4Si and a molecular weight of 470.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67932829
Molecular FormulaC28H42O4Si
Molecular Weight470.73 g/mol
Exact Mass470.29
IUPAC Name(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
SMILESCC1[C@@H]2[C@@H](C#C[C@@](C)(Cc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H]2C12OCCO2
InChIInChI=1S/C28H42O4Si/c1-20-25-22(24(29)14-13-23(25)28(20)30-17-18-31-28)15-16-27(5,19-21-11-9-8-10-12-21)32-33(6,7)26(2,3)4/h8-12,20,22-25,29H,13-14,17-19H2,1-7H3/t20?,22-,23-,24+,25+,27-/m0/s1
InChIKeyHWANHUJOMBZPIY-NWOHGOIWSA-N
XLogP5.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'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 with MolForge

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Related Compounds

(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'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
(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
(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
(1'R,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6'-methoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 70403415
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
tert-butyl-dimethyl-(2-phenylmethoxyethenoxy)silane
CID 10468367
(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
(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
(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
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolan-2-ol
CID 102285704
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1[C@@H]2[C@@H](C#C[C@@](C)(Cc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H]2C12OCCO2.
What is the InChIKey of (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?
The InChIKey is HWANHUJOMBZPIY-NWOHGOIWSA-N. The full InChI is InChI=1S/C28H42O4Si/c1-20-25-22(24(29)14-13-23(25)28(20)30-17-18-31-28)15-16-27(5,19-21-11-9-8-10-12-21)32-33(6,7)26(2,3)4/h8-12,20,22-25,29H,13-14,17-19H2,1-7H3/t20?,22-,23-,24+,25+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.73 g/mol, XLogP of 5.41, 4 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)-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 is sourced from PubChem (CID 67932829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).