(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C28H48O4Si — CID 67929726

IUPAC(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]1CC21OCCO1
InChIInChI=1S/C28H48O4Si/c1-20(2)27-16-15-24(29)22(23(27)19-28(27)30-17-18-31-28)13-14-25(21-11-9-8-10-12-21)32-33(6,7)26(3,4)5/h20-25,29H,8-12,15-19H2,1-7H3/t22-,23-,24-,25+,27-/m0/s1
InChIKeyVMNAQCUPSRFVMV-WOKGGPCBSA-N
MW476.77 g/mol
LogP6.14
Rot. Bonds4

About (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929726) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929726
Molecular FormulaC28H48O4Si
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Name(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC(C)[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]1CC21OCCO1
InChIInChI=1S/C28H48O4Si/c1-20(2)27-16-15-24(29)22(23(27)19-28(27)30-17-18-31-28)13-14-25(21-11-9-8-10-12-21)32-33(6,7)26(3,4)5/h20-25,29H,8-12,15-19H2,1-7H3/t22-,23-,24-,25+,27-/m0/s1
InChIKeyVMNAQCUPSRFVMV-WOKGGPCBSA-N
XLogP6.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.14
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'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929726) is (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC(C)[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCCC3)[C@@H]1CC21OCCO1.
What is the InChIKey of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is VMNAQCUPSRFVMV-WOKGGPCBSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-20(2)27-16-15-24(29)22(23(27)19-28(27)30-17-18-31-28)13-14-25(21-11-9-8-10-12-21)32-33(6,7)26(3,4)5/h20-25,29H,8-12,15-19H2,1-7H3/t22-,23-,24-,25+,27-/m0/s1.
What are the key properties of (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 476.77 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-6'-propan-2-ylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).