4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol

C28H38O4 — CID 70432031

IUPAC4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
SMILESCCCCCCOC[C@H]1[C@@H](C/C=C\CCOc2ccc(O)c3ccccc23)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C28H38O4/c1-2-3-4-9-18-30-20-24-23(27-16-17-28(24)32-27)12-6-5-10-19-31-26-15-14-25(29)21-11-7-8-13-22(21)26/h5-8,11,13-15,23-24,27-29H,2-4,9-10,12,16-20H2,1H3/b6-5-/t23-,24+,27-,28+/m1/s1
InChIKeyIHBPYIWOTDTPNR-FEQGAFODSA-N
MW438.61 g/mol
LogP6.65
Rot. Bonds13

About 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol

4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol (PubChem CID 70432031) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol.

Molecular Properties

Compound Name4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
PubChem CID70432031
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
SMILESCCCCCCOC[C@H]1[C@@H](C/C=C\CCOc2ccc(O)c3ccccc23)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C28H38O4/c1-2-3-4-9-18-30-20-24-23(27-16-17-28(24)32-27)12-6-5-10-19-31-26-15-14-25(29)21-11-7-8-13-22(21)26/h5-8,11,13-15,23-24,27-29H,2-4,9-10,12,16-20H2,1H3/b6-5-/t23-,24+,27-,28+/m1/s1
InChIKeyIHBPYIWOTDTPNR-FEQGAFODSA-N
XLogP6.65
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol 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

(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
CID 54523522
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
5-pentoxynaphthalen-1-ol
CID 67823980
1,4-didodecoxynaphthalene
CID 21304164
2,3,4-tridodecoxyphenol
CID 67180426
(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 57166012
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
1,4-dibutoxynaphthalene
CID 22016411
2,3-dipentoxyphenol
CID 57426098
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol?
The IUPAC name of 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol (CID 70432031) is 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol.
What is the SMILES notation for 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol?
The canonical SMILES for 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol is CCCCCCOC[C@H]1[C@@H](C/C=C\CCOc2ccc(O)c3ccccc23)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol?
The InChIKey is IHBPYIWOTDTPNR-FEQGAFODSA-N. The full InChI is InChI=1S/C28H38O4/c1-2-3-4-9-18-30-20-24-23(27-16-17-28(24)32-27)12-6-5-10-19-31-26-15-14-25(29)21-11-7-8-13-22(21)26/h5-8,11,13-15,23-24,27-29H,2-4,9-10,12,16-20H2,1H3/b6-5-/t23-,24+,27-,28+/m1/s1.
What are the key properties of 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol?
4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol has a molecular weight of 438.61 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol is sourced from PubChem (CID 70432031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).