tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate

C18H26O5 — CID 13312364

IUPACtert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](O)[C@H](C)OCOCc1ccccc1
InChIInChI=1S/C18H26O5/c1-13(17(20)23-18(3,4)5)16(19)14(2)22-12-21-11-15-9-7-6-8-10-15/h6-10,14,16,19H,1,11-12H2,2-5H3/t14-,16+/m0/s1
InChIKeyQRQSXDVMMFEPCZ-GOEBONIOSA-N
MW322.40 g/mol
LogP2.82
Rot. Bonds8

About tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate

tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate (PubChem CID 13312364) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate
PubChem CID13312364
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](O)[C@H](C)OCOCc1ccccc1
InChIInChI=1S/C18H26O5/c1-13(17(20)23-18(3,4)5)16(19)14(2)22-12-21-11-15-9-7-6-8-10-15/h6-10,14,16,19H,1,11-12H2,2-5H3/t14-,16+/m0/s1
InChIKeyQRQSXDVMMFEPCZ-GOEBONIOSA-N
XLogP2.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate (CID 13312364) is tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate is C=C(C(=O)OC(C)(C)C)[C@@H](O)[C@H](C)OCOCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate?
The InChIKey is QRQSXDVMMFEPCZ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26O5/c1-13(17(20)23-18(3,4)5)16(19)14(2)22-12-21-11-15-9-7-6-8-10-15/h6-10,14,16,19H,1,11-12H2,2-5H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate?
tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate has a molecular weight of 322.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-2-methylidene-4-(phenylmethoxymethoxy)pentanoate is sourced from PubChem (CID 13312364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).