(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol

C33H46O5 — CID 56849902

IUPAC(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1C[C@@H](C[C@H]2C[C@@H](CCCCCCC)O[C@@H](c3ccccc3)O2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C33H46O5/c1-3-5-6-7-14-20-28-22-30(37-32(35-28)25-16-10-8-11-17-25)24-31-23-29(21-27(34)15-4-2)36-33(38-31)26-18-12-9-13-19-26/h4,8-13,16-19,27-34H,2-3,5-7,14-15,20-24H2,1H3/t27-,28+,29-,30+,31-,32+,33-/m0/s1
InChIKeyZOQPDAALPAKPBV-BIADQWRFSA-N
MW522.73 g/mol
LogP7.81
Rot. Bonds14

About (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol

(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol (PubChem CID 56849902) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
PubChem CID56849902
Molecular FormulaC33H46O5
Molecular Weight522.73 g/mol
Exact Mass522.33
IUPAC Name(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1C[C@@H](C[C@H]2C[C@@H](CCCCCCC)O[C@@H](c3ccccc3)O2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C33H46O5/c1-3-5-6-7-14-20-28-22-30(37-32(35-28)25-16-10-8-11-17-25)24-31-23-29(21-27(34)15-4-2)36-33(38-31)26-18-12-9-13-19-26/h4,8-13,16-19,27-34H,2-3,5-7,14-15,20-24H2,1H3/t27-,28+,29-,30+,31-,32+,33-/m0/s1
InChIKeyZOQPDAALPAKPBV-BIADQWRFSA-N
XLogP7.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.81
H-Bond Donors ≤ 51
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 (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol with MolForge

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Related Compounds

CID 102011532
CID 102011532
4-[4-(4-hydroxyhexyl)-6-[4-hydroxy-5-[2-(4-hydroxyphenyl)-6-pentyl-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]phenol
CID 118586527
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-[[(2R,4R,6R)-6-hexyl-2-phenyl-1,3-dioxan-4-yl]methylsulfonyl]benzotriazole
CID 102169177
2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 24970796
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
(3S,5S)-5-octyl-2,3-diphenyl-1,2-oxazolidine
CID 11002237
2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 11749823
1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol
CID 144974486
2-[(6S)-4-[5-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]phenol
CID 126546023
2-butyl-4-chloro-6-phenyloxane
CID 101188329
5-dodecyl-3-phenyl-1,3-oxazolidin-2-one
CID 23270939

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The IUPAC name of (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol (CID 56849902) is (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol is C=CC[C@H](O)C[C@H]1C[C@@H](C[C@H]2C[C@@H](CCCCCCC)O[C@@H](c3ccccc3)O2)O[C@@H](c2ccccc2)O1.
What is the InChIKey of (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
The InChIKey is ZOQPDAALPAKPBV-BIADQWRFSA-N. The full InChI is InChI=1S/C33H46O5/c1-3-5-6-7-14-20-28-22-30(37-32(35-28)25-16-10-8-11-17-25)24-31-23-29(21-27(34)15-4-2)36-33(38-31)26-18-12-9-13-19-26/h4,8-13,16-19,27-34H,2-3,5-7,14-15,20-24H2,1H3/t27-,28+,29-,30+,31-,32+,33-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol?
(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol has a molecular weight of 522.73 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 56849902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).