(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol

C23H30O3 — CID 101421224

IUPAC(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
SMILESCC(C)[C@H](/C=C/COCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H30O3/c1-19(2)22(14-9-15-25-16-20-10-5-3-6-11-20)23(24)18-26-17-21-12-7-4-8-13-21/h3-14,19,22-24H,15-18H2,1-2H3/b14-9+/t22-,23+/m0/s1
InChIKeyVIDSAASVHFXJCE-HMXZRNCQSA-N
MW354.49 g/mol
LogP4.61
Rot. Bonds11

About (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol

(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol (PubChem CID 101421224) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol.

Molecular Properties

Compound Name(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
PubChem CID101421224
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
SMILESCC(C)[C@H](/C=C/COCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H30O3/c1-19(2)22(14-9-15-25-16-20-10-5-3-6-11-20)23(24)18-26-17-21-12-7-4-8-13-21/h3-14,19,22-24H,15-18H2,1-2H3/b14-9+/t22-,23+/m0/s1
InChIKeyVIDSAASVHFXJCE-HMXZRNCQSA-N
XLogP4.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738
(E,2S,3R)-3-methyl-1-phenylmethoxy-6-trimethylsilylhex-4-en-2-ol
CID 102275586
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
CID 138976247
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol?
The IUPAC name of (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol (CID 101421224) is (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol.
What is the SMILES notation for (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol?
The canonical SMILES for (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol is CC(C)[C@H](/C=C/COCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol?
The InChIKey is VIDSAASVHFXJCE-HMXZRNCQSA-N. The full InChI is InChI=1S/C23H30O3/c1-19(2)22(14-9-15-25-16-20-10-5-3-6-11-20)23(24)18-26-17-21-12-7-4-8-13-21/h3-14,19,22-24H,15-18H2,1-2H3/b14-9+/t22-,23+/m0/s1.
What are the key properties of (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol?
(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol has a molecular weight of 354.49 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol is sourced from PubChem (CID 101421224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).