(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

C24H38O5Si — CID 177487191

IUPAC(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C1CCC(=O)O[C@H](CO)CC(=C)[C@H]2O[C@@H]2C(O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C24H38O5Si/c1-15-10-11-20(26)27-19(14-25)13-18(4)21-23(28-21)22(17(3)12-16(15)2)29-30(8,9)24(5,6)7/h19,21-23,25H,1-4,10-14H2,5-9H3/t19-,21+,22?,23-/m0/s1
InChIKeyDZABEWKHEOQSPA-HEYWAFKNSA-N
MW434.65 g/mol
LogP4.85
Rot. Bonds3

About (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one

(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (PubChem CID 177487191) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.

Molecular Properties

Compound Name(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
PubChem CID177487191
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Name(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
SMILESC=C1CCC(=O)O[C@H](CO)CC(=C)[C@H]2O[C@@H]2C(O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C24H38O5Si/c1-15-10-11-20(26)27-19(14-25)13-18(4)21-23(28-21)22(17(3)12-16(15)2)29-30(8,9)24(5,6)7/h19,21-23,25H,1-4,10-14H2,5-9H3/t19-,21+,22?,23-/m0/s1
InChIKeyDZABEWKHEOQSPA-HEYWAFKNSA-N
XLogP4.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The IUPAC name of (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one (CID 177487191) is (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one.
What is the SMILES notation for (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The canonical SMILES for (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is C=C1CCC(=O)O[C@H](CO)CC(=C)[C@H]2O[C@@H]2C(O[Si](C)(C)C(C)(C)C)C(=C)CC1=C.
What is the InChIKey of (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The InChIKey is DZABEWKHEOQSPA-HEYWAFKNSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-15-10-11-20(26)27-19(14-25)13-18(4)21-23(28-21)22(17(3)12-16(15)2)29-30(8,9)24(5,6)7/h19,21-23,25H,1-4,10-14H2,5-9H3/t19-,21+,22?,23-/m0/s1.
What are the key properties of (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one has a molecular weight of 434.65 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is sourced from PubChem (CID 177487191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).