(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

C25H42O4Si — CID 18604201

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)CC1CCCC1
InChIInChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-19(16-18-8-6-7-9-18)10-11-20-21-17-25(27-14-15-28-25)22(21)12-13-23(20)26/h18-23,26H,6-9,12-17H2,1-5H3/t19-,20-,21-,22+,23-/m1/s1
InChIKeyVXOYLEYMOXLVPO-FWKCKQQBSA-N
MW434.69 g/mol
LogP5.11
Rot. Bonds4

About (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

(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 (PubChem CID 18604201) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18604201
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)CC1CCCC1
InChIInChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-19(16-18-8-6-7-9-18)10-11-20-21-17-25(27-14-15-28-25)22(21)12-13-23(20)26/h18-23,26H,6-9,12-17H2,1-5H3/t19-,20-,21-,22+,23-/m1/s1
InChIKeyVXOYLEYMOXLVPO-FWKCKQQBSA-N
XLogP5.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 55.11
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'}

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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]oxy-4-cyclopentylbut-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]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 18604201) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)CC1CCCC1.
What is the InChIKey of (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?
The InChIKey is VXOYLEYMOXLVPO-FWKCKQQBSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-19(16-18-8-6-7-9-18)10-11-20-21-17-25(27-14-15-28-25)22(21)12-13-23(20)26/h18-23,26H,6-9,12-17H2,1-5H3/t19-,20-,21-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.69 g/mol, XLogP of 5.11, 4 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]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 18604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).