3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol

C29H38O2 — CID 19856443

IUPAC3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
SMILESCC(CCCc1ccccc1)OC1=CC2=C3CCCCC3C3CCCCC3C2C(O)=C1
InChIInChI=1S/C29H38O2/c1-20(10-9-13-21-11-3-2-4-12-21)31-22-18-27-25-16-6-5-14-23(25)24-15-7-8-17-26(24)29(27)28(30)19-22/h2-4,11-12,18-20,23-24,26,29-30H,5-10,13-17H2,1H3
InChIKeyZVTVDMYIDLCTMO-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.68
Rot. Bonds6

About 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol

3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol (PubChem CID 19856443) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol.

Molecular Properties

Compound Name3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
PubChem CID19856443
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
SMILESCC(CCCc1ccccc1)OC1=CC2=C3CCCCC3C3CCCCC3C2C(O)=C1
InChIInChI=1S/C29H38O2/c1-20(10-9-13-21-11-3-2-4-12-21)31-22-18-27-25-16-6-5-14-23(25)24-15-7-8-17-26(24)29(27)28(30)19-22/h2-4,11-12,18-20,23-24,26,29-30H,5-10,13-17H2,1H3
InChIKeyZVTVDMYIDLCTMO-UHFFFAOYSA-N
XLogP7.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol with MolForge

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Related Compounds

(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
CID 70375149
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid
CID 70375001
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
3-cyclobutyloxybutylbenzene
CID 177473923
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
1-(6-bicyclo[3.1.0]hexanyl)-N-ethyl-4-phenylbutan-1-amine
CID 115849575
2-methoxy-1-(3-phenylpropyl)cyclohexan-1-ol
CID 106873775

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol?
The IUPAC name of 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol (CID 19856443) is 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol.
What is the SMILES notation for 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol?
The canonical SMILES for 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol is CC(CCCc1ccccc1)OC1=CC2=C3CCCCC3C3CCCCC3C2C(O)=C1.
What is the InChIKey of 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol?
The InChIKey is ZVTVDMYIDLCTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O2/c1-20(10-9-13-21-11-3-2-4-12-21)31-22-18-27-25-16-6-5-14-23(25)24-15-7-8-17-26(24)29(27)28(30)19-22/h2-4,11-12,18-20,23-24,26,29-30H,5-10,13-17H2,1H3.
What are the key properties of 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol?
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol has a molecular weight of 418.62 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol is sourced from PubChem (CID 19856443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).