(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one

C38H60O4Si2 — CID 58077725

IUPAC(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H60O4Si2/c1-29(31(3)39)27-33(42-43(10,11)37(4,5)6)24-25-36-30(2)28-32(41-36)19-18-26-40-44(38(7,8)9,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,29,32-33,36H,2,18-19,24-28H2,1,3-11H3/t29-,32+,33-,36?/m1/s1
InChIKeyFXNAEEULCRGBMU-NKBMICSJSA-N
MW637.07 g/mol
LogP8.84
Rot. Bonds15

About (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one

(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one (PubChem CID 58077725) has the molecular formula C38H60O4Si2 and a molecular weight of 637.07 g/mol. Its IUPAC name is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
PubChem CID58077725
Molecular FormulaC38H60O4Si2
Molecular Weight637.07 g/mol
Exact Mass636.40
IUPAC Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H60O4Si2/c1-29(31(3)39)27-33(42-43(10,11)37(4,5)6)24-25-36-30(2)28-32(41-36)19-18-26-40-44(38(7,8)9,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,29,32-33,36H,2,18-19,24-28H2,1,3-11H3/t29-,32+,33-,36?/m1/s1
InChIKeyFXNAEEULCRGBMU-NKBMICSJSA-N
XLogP8.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one?
The IUPAC name of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one (CID 58077725) is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one.
What is the SMILES notation for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one?
The canonical SMILES for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one is C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one?
The InChIKey is FXNAEEULCRGBMU-NKBMICSJSA-N. The full InChI is InChI=1S/C38H60O4Si2/c1-29(31(3)39)27-33(42-43(10,11)37(4,5)6)24-25-36-30(2)28-32(41-36)19-18-26-40-44(38(7,8)9,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,29,32-33,36H,2,18-19,24-28H2,1,3-11H3/t29-,32+,33-,36?/m1/s1.
What are the key properties of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one?
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one has a molecular weight of 637.07 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-3-methylheptan-2-one is sourced from PubChem (CID 58077725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).