tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate

C22H34O5 — CID 11559909

IUPACtert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate
SMILESCC(C)(C)OC(=O)C(C)(C)[C@H](O)/C=C/C[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C22H34O5/c1-21(2,3)27-20(25)22(4,5)19(24)13-9-12-18(23)14-15-26-16-17-10-7-6-8-11-17/h6-11,13,18-19,23-24H,12,14-16H2,1-5H3/b13-9+/t18-,19-/m1/s1
InChIKeyTZXXXAMHYUKYBN-OBIQQPLYSA-N
MW378.51 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate

tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate (PubChem CID 11559909) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate
PubChem CID11559909
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nametert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate
SMILESCC(C)(C)OC(=O)C(C)(C)[C@H](O)/C=C/C[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C22H34O5/c1-21(2,3)27-20(25)22(4,5)19(24)13-9-12-18(23)14-15-26-16-17-10-7-6-8-11-17/h6-11,13,18-19,23-24H,12,14-16H2,1-5H3/b13-9+/t18-,19-/m1/s1
InChIKeyTZXXXAMHYUKYBN-OBIQQPLYSA-N
XLogP3.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
(3R)-1-phenylmethoxyhept-6-en-3-ol
CID 59371366

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate?
The IUPAC name of tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate (CID 11559909) is tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate.
What is the SMILES notation for tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate?
The canonical SMILES for tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate is CC(C)(C)OC(=O)C(C)(C)[C@H](O)/C=C/C[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate?
The InChIKey is TZXXXAMHYUKYBN-OBIQQPLYSA-N. The full InChI is InChI=1S/C22H34O5/c1-21(2,3)27-20(25)22(4,5)19(24)13-9-12-18(23)14-15-26-16-17-10-7-6-8-11-17/h6-11,13,18-19,23-24H,12,14-16H2,1-5H3/b13-9+/t18-,19-/m1/s1.
What are the key properties of tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate?
tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate has a molecular weight of 378.51 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,7R)-3,7-dihydroxy-2,2-dimethyl-9-phenylmethoxynon-4-enoate is sourced from PubChem (CID 11559909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).