(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

C27H40O4Si — CID 18604175

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)CCc1ccccc1
InChIInChI=1S/C27H40O4Si/c1-26(2,3)32(4,5)31-21(12-11-20-9-7-6-8-10-20)13-14-22-23-19-27(29-17-18-30-27)24(23)15-16-25(22)28/h6-10,21-25,28H,11-12,15-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyCASLEMAZHPOTNQ-UUFXTFJOSA-N
MW456.70 g/mol
LogP5.16
Rot. Bonds5

About (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

(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 (PubChem CID 18604175) has the molecular formula C27H40O4Si and a molecular weight of 456.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18604175
Molecular FormulaC27H40O4Si
Molecular Weight456.70 g/mol
Exact Mass456.27
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C#C[C@@H]1[C@H]2CC3(OCCO3)[C@H]2CC[C@H]1O)CCc1ccccc1
InChIInChI=1S/C27H40O4Si/c1-26(2,3)32(4,5)31-21(12-11-20-9-7-6-8-10-20)13-14-22-23-19-27(29-17-18-30-27)24(23)15-16-25(22)28/h6-10,21-25,28H,11-12,15-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyCASLEMAZHPOTNQ-UUFXTFJOSA-N
XLogP5.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 55.16
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'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-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'-[(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is CASLEMAZHPOTNQ-UUFXTFJOSA-N. The full InChI is InChI=1S/C27H40O4Si/c1-26(2,3)32(4,5)31-21(12-11-20-9-7-6-8-10-20)13-14-22-23-19-27(29-17-18-30-27)24(23)15-16-25(22)28/h6-10,21-25,28H,11-12,15-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.70 g/mol, XLogP of 5.16, 5 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'-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 18604175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).