(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol

C25H34O4Si — CID 10002600

IUPAC(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=C[C@@H]3OC4(CCCCC4)O[C@@H]31)C2
InChIInChI=1S/C25H34O4Si/c1-23(2,3)30(4,5)29-24-14-10-7-6-9-13-20(26)19(18-24)17-21-22(24)28-25(27-21)15-11-8-12-16-25/h6-7,17,20-22,26H,8,11-12,15-16,18H2,1-5H3/b7-6-/t20-,21-,22-,24+/m0/s1
InChIKeyYPWCHVNWDAYDRM-VBYBKOQXSA-N
MW426.63 g/mol
LogP4.46
Rot. Bonds2

About (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol

(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol (PubChem CID 10002600) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol.

Molecular Properties

Compound Name(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
PubChem CID10002600
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Name(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=C[C@@H]3OC4(CCCCC4)O[C@@H]31)C2
InChIInChI=1S/C25H34O4Si/c1-23(2,3)30(4,5)29-24-14-10-7-6-9-13-20(26)19(18-24)17-21-22(24)28-25(27-21)15-11-8-12-16-25/h6-7,17,20-22,26H,8,11-12,15-16,18H2,1-5H3/b7-6-/t20-,21-,22-,24+/m0/s1
InChIKeyYPWCHVNWDAYDRM-VBYBKOQXSA-N
XLogP4.46
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol?
The IUPAC name of (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol (CID 10002600) is (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol.
What is the SMILES notation for (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol?
The canonical SMILES for (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol is CC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=C[C@@H]3OC4(CCCCC4)O[C@@H]31)C2.
What is the InChIKey of (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol?
The InChIKey is YPWCHVNWDAYDRM-VBYBKOQXSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-23(2,3)30(4,5)29-24-14-10-7-6-9-13-20(26)19(18-24)17-21-22(24)28-25(27-21)15-11-8-12-16-25/h6-7,17,20-22,26H,8,11-12,15-16,18H2,1-5H3/b7-6-/t20-,21-,22-,24+/m0/s1.
What are the key properties of (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol?
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol has a molecular weight of 426.63 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol is sourced from PubChem (CID 10002600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).