propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate

C31H46O5Si — CID 15382134

IUPACpropan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1[C@@H](O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27-29,32H,6-7,14-15,20-23H2,1-5H3/t27-,28-,29+/m0/s1
InChIKeyVZYICLBLXQZWPQ-YTCPBCGMSA-N
MW526.79 g/mol
LogP5.23
Rot. Bonds13

About propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate

propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate (PubChem CID 15382134) has the molecular formula C31H46O5Si and a molecular weight of 526.79 g/mol. Its IUPAC name is propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate
PubChem CID15382134
Molecular FormulaC31H46O5Si
Molecular Weight526.79 g/mol
Exact Mass526.31
IUPAC Namepropan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1[C@@H](O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27-29,32H,6-7,14-15,20-23H2,1-5H3/t27-,28-,29+/m0/s1
InChIKeyVZYICLBLXQZWPQ-YTCPBCGMSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxooxolan-3-yl]heptanoate
CID 15382135
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
CID 166524601
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
CID 20739089
1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
CID 12041081
(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-ol
CID 162409626
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 155658327
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
tert-butyl 5-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-methylpentanoate
CID 166525128

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate (CID 15382134) is propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate is CC(C)OC(=O)CCCCCC[C@H]1[C@@H](O)CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate?
The InChIKey is VZYICLBLXQZWPQ-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H46O5Si/c1-24(2)36-30(33)21-15-7-6-14-20-27-28(32)22-34-29(27)23-35-37(31(3,4)5,25-16-10-8-11-17-25)26-18-12-9-13-19-26/h8-13,16-19,24,27-29,32H,6-7,14-15,20-23H2,1-5H3/t27-,28-,29+/m0/s1.
What are the key properties of propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate?
propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate has a molecular weight of 526.79 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate is sourced from PubChem (CID 15382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).