(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol

C24H46O4Si — CID 10598548

IUPAC(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)CO
InChIInChI=1S/C24H46O4Si/c1-17(2)22-19(4)12-13-24(27-22)15-21(28-29(8,9)23(5,6)7)14-20(26-24)11-10-18(3)16-25/h10,17,19-22,25H,11-16H2,1-9H3/b18-10+/t19-,20+,21-,22+,24+/m0/s1
InChIKeyKRVPPDVAHDUMFR-UDHSLDDKSA-N
MW426.71 g/mol
LogP6.05
Rot. Bonds6

About (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol

(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol (PubChem CID 10598548) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol
PubChem CID10598548
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)CO
InChIInChI=1S/C24H46O4Si/c1-17(2)22-19(4)12-13-24(27-22)15-21(28-29(8,9)23(5,6)7)14-20(26-24)11-10-18(3)16-25/h10,17,19-22,25H,11-16H2,1-9H3/b18-10+/t19-,20+,21-,22+,24+/m0/s1
InChIKeyKRVPPDVAHDUMFR-UDHSLDDKSA-N
XLogP6.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol (CID 10598548) is (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol is C/C(=C\C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)CO.
What is the InChIKey of (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol?
The InChIKey is KRVPPDVAHDUMFR-UDHSLDDKSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-17(2)22-19(4)12-13-24(27-22)15-21(28-29(8,9)23(5,6)7)14-20(26-24)11-10-18(3)16-25/h10,17,19-22,25H,11-16H2,1-9H3/b18-10+/t19-,20+,21-,22+,24+/m0/s1.
What are the key properties of (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol?
(E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol has a molecular weight of 426.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 10598548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).