(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C28H34O4 — CID 155031488

IUPAC(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCOC(COc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2C2C=CC=CC2)cc1)OCC
InChIInChI=1S/C28H34O4/c1-3-30-27(31-4-2)19-32-24-14-10-21(11-15-24)28-25(20-8-6-5-7-9-20)16-12-22-18-23(29)13-17-26(22)28/h5-8,10-11,13-15,17-18,20,25,27-29H,3-4,9,12,16,19H2,1-2H3/t20?,25-,28+/m1/s1
InChIKeySZZDBDMCXKHYAB-ZINDBQELSA-N
MW434.58 g/mol
LogP6.00
Rot. Bonds9

About (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 155031488) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID155031488
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCOC(COc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2C2C=CC=CC2)cc1)OCC
InChIInChI=1S/C28H34O4/c1-3-30-27(31-4-2)19-32-24-14-10-21(11-15-24)28-25(20-8-6-5-7-9-20)16-12-22-18-23(29)13-17-26(22)28/h5-8,10-11,13-15,17-18,20,25,27-29H,3-4,9,12,16,19H2,1-2H3/t20?,25-,28+/m1/s1
InChIKeySZZDBDMCXKHYAB-ZINDBQELSA-N
XLogP6.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol
CID 163975376
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
2-[(1S)-5-(2,2-diethoxyethoxy)-2,3-dihydro-1H-inden-1-yl]acetaldehyde
CID 88970878
tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579902
2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
CID 134582432
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
1-(4-ethoxy-2-methylanilino)-2,3-dihydro-1H-inden-5-ol
CID 107682196
3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione
CID 164923266
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 155031488) is (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCOC(COc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2C2C=CC=CC2)cc1)OCC.
What is the InChIKey of (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is SZZDBDMCXKHYAB-ZINDBQELSA-N. The full InChI is InChI=1S/C28H34O4/c1-3-30-27(31-4-2)19-32-24-14-10-21(11-15-24)28-25(20-8-6-5-7-9-20)16-12-22-18-23(29)13-17-26(22)28/h5-8,10-11,13-15,17-18,20,25,27-29H,3-4,9,12,16,19H2,1-2H3/t20?,25-,28+/m1/s1.
What are the key properties of (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 434.58 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 155031488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).