(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol

C20H30O3 — CID 12003745

IUPAC(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](OCc1ccccc1)[C@@H](C)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C20H30O3/c1-4-8-18(21)13-20(16(3)19-12-11-15(2)23-19)22-14-17-9-6-5-7-10-17/h4-7,9-10,15-16,18-21H,1,8,11-14H2,2-3H3/t15-,16+,18+,19+,20-/m1/s1
InChIKeyBZCBIPPQKYEZPJ-XIHRTOKZSA-N
MW318.46 g/mol
LogP4.10
Rot. Bonds9

About (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol

(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol (PubChem CID 12003745) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol.

Molecular Properties

Compound Name(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol
PubChem CID12003745
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](OCc1ccccc1)[C@@H](C)[C@@H]1CC[C@@H](C)O1
InChIInChI=1S/C20H30O3/c1-4-8-18(21)13-20(16(3)19-12-11-15(2)23-19)22-14-17-9-6-5-7-10-17/h4-7,9-10,15-16,18-21H,1,8,11-14H2,2-3H3/t15-,16+,18+,19+,20-/m1/s1
InChIKeyBZCBIPPQKYEZPJ-XIHRTOKZSA-N
XLogP4.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
CID 134833558
[tert-butyl(diphenyl)silyl] (2S)-2-[(2S,5S)-5-[(3R)-3-[(2R,5S)-5-[(2R,3R)-3-[(2S,5R)-5-methyloxolan-2-yl]-2-phenylmethoxybutyl]oxolan-2-yl]-2-oxobutyl]oxolan-2-yl]propanoate
CID 102381255
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(2R,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(2R,4S)-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]pentan-2-ol
CID 11811094
(5-methyloxolan-2-yl)-phenylmethanol
CID 13239151
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol?
The IUPAC name of (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol (CID 12003745) is (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol.
What is the SMILES notation for (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol?
The canonical SMILES for (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol is C=CC[C@H](O)C[C@@H](OCc1ccccc1)[C@@H](C)[C@@H]1CC[C@@H](C)O1.
What is the InChIKey of (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol?
The InChIKey is BZCBIPPQKYEZPJ-XIHRTOKZSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-8-18(21)13-20(16(3)19-12-11-15(2)23-19)22-14-17-9-6-5-7-10-17/h4-7,9-10,15-16,18-21H,1,8,11-14H2,2-3H3/t15-,16+,18+,19+,20-/m1/s1.
What are the key properties of (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol?
(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol has a molecular weight of 318.46 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol is sourced from PubChem (CID 12003745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).