12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one

C36H42O3 — CID 70374852

IUPAC12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
SMILESCC(CCCc1ccccc1)Oc1cc(OCc2ccccc2)c2c(c1)C1CCCCC1C1CCC(=O)CC21
InChIInChI=1S/C36H42O3/c1-25(11-10-16-26-12-4-2-5-13-26)39-29-22-34-31-18-9-8-17-30(31)32-20-19-28(37)21-33(32)36(34)35(23-29)38-24-27-14-6-3-7-15-27/h2-7,12-15,22-23,25,30-33H,8-11,16-21,24H2,1H3
InChIKeyXWAZQRZIZBDCLN-UHFFFAOYSA-N
MW522.73 g/mol
LogP8.80
Rot. Bonds9

About 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one

12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one (PubChem CID 70374852) has the molecular formula C36H42O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one.

Molecular Properties

Compound Name12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
PubChem CID70374852
Molecular FormulaC36H42O3
Molecular Weight522.73 g/mol
Exact Mass522.31
IUPAC Name12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
SMILESCC(CCCc1ccccc1)Oc1cc(OCc2ccccc2)c2c(c1)C1CCCCC1C1CCC(=O)CC21
InChIInChI=1S/C36H42O3/c1-25(11-10-16-26-12-4-2-5-13-26)39-29-22-34-31-18-9-8-17-30(31)32-20-19-28(37)21-33(32)36(34)35(23-29)38-24-27-14-6-3-7-15-27/h2-7,12-15,22-23,25,30-33H,8-11,16-21,24H2,1H3
InChIKeyXWAZQRZIZBDCLN-UHFFFAOYSA-N
XLogP8.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one with MolForge

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Related Compounds

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
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
CID 19856443
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
(8R,9S,13S,14S)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91125285
(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
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088

Frequently Asked Questions

What is the IUPAC name of 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one?
The IUPAC name of 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one (CID 70374852) is 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one.
What is the SMILES notation for 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one?
The canonical SMILES for 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one is CC(CCCc1ccccc1)Oc1cc(OCc2ccccc2)c2c(c1)C1CCCCC1C1CCC(=O)CC21.
What is the InChIKey of 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one?
The InChIKey is XWAZQRZIZBDCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O3/c1-25(11-10-16-26-12-4-2-5-13-26)39-29-22-34-31-18-9-8-17-30(31)32-20-19-28(37)21-33(32)36(34)35(23-29)38-24-27-14-6-3-7-15-27/h2-7,12-15,22-23,25,30-33H,8-11,16-21,24H2,1H3.
What are the key properties of 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one?
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one has a molecular weight of 522.73 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one is sourced from PubChem (CID 70374852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).