(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

C28H42O6Si — CID 70403415

IUPAC(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
SMILESCO[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](COc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C21OCCO1
InChIInChI=1S/C28H42O6Si/c1-20-25-23(24(29)15-16-27(25,30-5)28(20)32-17-18-33-28)14-13-22(34-35(6,7)26(2,3)4)19-31-21-11-9-8-10-12-21/h8-12,20,22-25,29H,15-19H2,1-7H3/t20?,22-,23+,24-,25-,27-/m0/s1
InChIKeyNHILOHPQOBLUKD-MXFKXWHGSA-N
MW502.72 g/mol
LogP4.62
Rot. Bonds6

About (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

(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 (PubChem CID 70403415) has the molecular formula C28H42O6Si and a molecular weight of 502.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70403415
Molecular FormulaC28H42O6Si
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Name(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
SMILESCO[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](COc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C21OCCO1
InChIInChI=1S/C28H42O6Si/c1-20-25-23(24(29)15-16-27(25,30-5)28(20)32-17-18-33-28)14-13-22(34-35(6,7)26(2,3)4)19-31-21-11-9-8-10-12-21/h8-12,20,22-25,29H,15-19H2,1-7H3/t20?,22-,23+,24-,25-,27-/m0/s1
InChIKeyNHILOHPQOBLUKD-MXFKXWHGSA-N
XLogP4.62
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'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 with MolForge

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Related Compounds

(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'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'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'S,3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929483
(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642792
(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
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
(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
(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
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolan-2-ol
CID 102285704
3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
CID 22150481

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](COc3ccccc3)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C21OCCO1.
What is the InChIKey of (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?
The InChIKey is NHILOHPQOBLUKD-MXFKXWHGSA-N. The full InChI is InChI=1S/C28H42O6Si/c1-20-25-23(24(29)15-16-27(25,30-5)28(20)32-17-18-33-28)14-13-22(34-35(6,7)26(2,3)4)19-31-21-11-9-8-10-12-21/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'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?
(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 has a molecular weight of 502.72 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70403415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).